#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/83/2008358.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2008358 loop_ _publ_author_name '\"Ozbey, S\"uheyla' 'Kendi, Engin' 'K\?ilc\?igil Ayhan, G\"ulg\"un' 'Ertan, Rahmiye' _publ_section_title ; A flavone 1,4-dihydropyridine calcium antagonist ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 678 _journal_page_last 680 _journal_paper_doi 10.1107/S0108270198014930 _journal_volume 55 _journal_year 1999 _chemical_formula_moiety 'C28 H27 N O6' _chemical_formula_sum 'C28 H27 N O6' _chemical_formula_weight 473.52 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_type_scat_source IntTabIV _cell_angle_alpha 69.600(5) _cell_angle_beta 73.969(6) _cell_angle_gamma 65.035(5) _cell_formula_units_Z 2 _cell_length_a 9.9152(6) _cell_length_b 11.0521(7) _cell_length_c 13.7630(10) _cell_measurement_reflns_used 21 _cell_measurement_temperature 295 _cell_measurement_theta_max 18.17 _cell_measurement_theta_min 10.01 _cell_volume 1266.67(16) _computing_data_collection 'CAD-4 EXPRESS (Enraf-Nonius, 1993)' _computing_data_reduction 'MolEN (Fair, 1990)' _computing_molecular_graphics 'MolEN version of ORTEPII (Johnson, 1976)' _computing_publication_material 'MolEN and Parst (Nardelli, 1995)' _computing_structure_refinement 'LSFM in MolEN' _computing_structure_solution 'SIR in MolEN' _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method '\w/2\q scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.011 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 5347 _diffrn_reflns_theta_max 26.3 _diffrn_reflns_theta_min 2.1 _diffrn_standards_decay_% 1.7 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.087 _exptl_absorpt_correction_T_max 0.999 _exptl_absorpt_correction_T_min 0.947 _exptl_absorpt_correction_type 'empirical via \y scans (Fair, 1990)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.242 _exptl_crystal_density_meas ? _exptl_crystal_description prismatic _exptl_crystal_size_max 0.62 _exptl_crystal_size_mid 0.60 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.20 _refine_diff_density_min -0.07 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.05 _refine_ls_hydrogen_treatment 'H atoms: see text' _refine_ls_number_parameters 316 _refine_ls_number_reflns 3219 _refine_ls_R_factor_obs 0.047 _refine_ls_shift/esd_max <0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme ;weight: w = 0 if F^2^ < 2 \\times \sF^2^, otherwise w = 1/[\sF^2^ + (0.02 \\times F)^2^ + 0.5] ; _refine_ls_wR_factor_obs 0.054 _reflns_number_observed 3219 _reflns_number_total 5125 _reflns_observed_criterion I>2\s(I) _cod_data_source_file fr1166.cif _cod_data_source_block gulgpes _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_cell_volume 1266.7(2) _cod_original_sg_symbol_Hall '-P 1 ' _cod_database_code 2008358 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol O1 0.0451(7) 0.0565(7) 0.0375(6) -0.0191(5) 0.0003(6) -0.0169(5) O O2 0.0562(9) 0.1110(10) 0.0562(8) -0.0359(7) 0.0212(7) -0.0458(7) O O32 0.1060(10) 0.0629(8) 0.0420(8) -0.0401(7) 0.0134(8) -0.0182(6) O O33 0.0780(10) 0.0403(7) 0.0554(9) -0.0135(7) -0.0029(8) -0.0056(7) O O52 0.0590(10) 0.0606(9) 0.0590(9) -0.0047(8) 0.0090(8) -0.0171(7) O O53 0.0634(9) 0.0477(8) 0.0563(9) -0.0074(7) -0.0060(8) -0.0074(7) O N1 0.0496(9) 0.0541(9) 0.0384(8) -0.0179(7) 0.0092(7) -0.0154(7) N C2' 0.0390(10) 0.0416(9) 0.0430(10) -0.0101(7) -0.0047(8) -0.0078(8) C C2 0.0480(10) 0.0481(9) 0.0450(10) -0.0169(7) -0.0020(8) -0.0180(7) C C3 0.0450(10) 0.0433(9) 0.0386(9) -0.0163(7) -0.0041(8) -0.0127(7) C C3' 0.0410(10) 0.0670(10) 0.0530(10) -0.0212(8) 0.0029(9) -0.0218(9) C C4' 0.0440(10) 0.0570(10) 0.0420(10) -0.0157(8) 0.0036(9) -0.0148(8) C C4 0.0383(9) 0.0447(9) 0.0365(9) -0.0156(7) 0.0030(8) -0.0127(7) C C5 0.0411(9) 0.0461(9) 0.0384(9) -0.0161(7) -0.0040(8) -0.0109(7) C C5' 0.0480(10) 0.0477(9) 0.0331(9) -0.0151(8) 0.0045(8) -0.0156(7) C C6 0.0460(10) 0.0492(9) 0.0381(9) -0.0193(7) -0.0040(8) -0.0110(7) C C6' 0.0440(10) 0.0347(8) 0.0329(9) -0.0127(7) -0.0003(8) -0.0071(7) C C7' 0.0420(10) 0.0496(9) 0.0380(10) -0.0177(7) 0.0048(8) -0.0145(8) C C8' 0.0500(10) 0.0540(10) 0.0345(9) -0.0209(8) 0.0090(8) -0.0195(7) C C9' 0.0440(10) 0.0381(8) 0.0317(9) -0.0139(7) -0.0015(8) -0.0081(7) C C10' 0.0410(10) 0.0410(9) 0.0339(9) -0.0114(7) 0.0005(8) -0.0099(7) C C20 0.0430(10) 0.0440(10) 0.0480(10) -0.0082(8) -0.0123(8) -0.0091(8) C C21 0.071(2) 0.0600(10) 0.0610(10) -0.0150(10) 0.0100(10) -0.0280(10) C C30 0.0550(10) 0.0900(10) 0.0720(10) -0.0260(10) -0.0040(10) -0.0360(10) C C31 0.0570(10) 0.0490(10) 0.0410(10) -0.0193(8) -0.0089(9) -0.0120(8) C C34 0.097(2) 0.0480(10) 0.069(2) -0.0160(10) -0.007(2) 0.0030(10) C C35 0.122(2) 0.0710(10) 0.096(2) -0.0500(10) 0.006(2) -0.0150(10) C C40 0.0650(10) 0.111(2) 0.097(2) -0.0370(10) -0.0110(10) -0.0460(10) C C50 0.0780(10) 0.0930(10) 0.0800(10) -0.0280(10) -0.0250(10) -0.0350(10) C C51 0.0480(10) 0.0490(10) 0.0480(10) -0.0162(8) -0.0080(9) -0.0119(8) C C54 0.078(2) 0.0510(10) 0.085(2) -0.0030(10) -0.0130(10) -0.0160(10) C C55 0.092(2) 0.056(2) 0.106(2) -0.0100(10) -0.019(2) 0.003(2) C C60 0.082(2) 0.0940(10) 0.0580(10) -0.0350(10) -0.0090(10) -0.0290(10) C C61 0.0670(10) 0.0660(10) 0.0400(10) -0.0250(10) -0.0020(10) -0.0080(10) C C70 0.0650(10) 0.0690(10) 0.0490(10) -0.0263(9) -0.0070(10) -0.0167(9) C loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_type_symbol O1 0.1893(2) 0.34070(10) 0.55860(10) 0.0463(6) Ueq . . O O2 -0.0615(2) 0.4402(2) 0.82800(10) 0.0723(10) Ueq . . O O32 0.4726(2) 0.7177(2) 0.64430(10) 0.0711(7) Ueq . . O O33 0.3160(2) 0.8644(2) 0.73950(10) 0.0644(7) Ueq . . O O52 0.6908(2) 0.2284(2) 0.80980(10) 0.0693(8) Ueq . . O O53 0.6138(2) 0.1312(2) 0.97520(10) 0.0629(7) Ueq . . O N1 0.2746(2) 0.5220(2) 0.98690(10) 0.0503(8) Ueq . . N C2' 0.0511(2) 0.3305(2) 0.5933(2) 0.0441(8) Ueq . . C C2 0.2733(2) 0.6384(2) 0.9060(2) 0.0467(9) Ueq . . C C3 0.3685(2) 0.6237(2) 0.8150(2) 0.0422(8) Ueq . . C C3' -0.0339(3) 0.3628(2) 0.6821(2) 0.0536(8) Ueq . . C C4' 0.0162(2) 0.4089(2) 0.7467(2) 0.0504(8) Ueq . . C C4 0.4571(2) 0.4806(2) 0.7975(2) 0.0410(8) Ueq . . C C5 0.4791(2) 0.3692(2) 0.9011(2) 0.0423(7) Ueq . . C C5' 0.2364(2) 0.4488(2) 0.7664(2) 0.0447(8) Ueq . . C C6 0.3828(2) 0.3920(2) 0.9897(2) 0.0444(7) Ueq . . C C6' 0.3812(2) 0.4480(2) 0.7327(2) 0.0397(7) Ueq . . C C7' 0.4575(2) 0.4129(2) 0.6386(2) 0.0444(8) Ueq . . C C8' 0.3923(2) 0.3788(2) 0.5807(2) 0.0466(8) Ueq . . C C9' 0.2479(2) 0.3790(2) 0.6178(2) 0.0305(8) Ueq . . C C10' 0.1671(2) 0.4134(2) 0.7104(2) 0.0413(7) Ueq . . C C20 0.0128(2) 0.2798(2) 0.5228(2) 0.0474(8) Ueq . . C C21 0.1608(3) 0.7698(2) 0.9319(2) 0.0681(11) Ueq . . C C30 -0.1136(3) 0.2436(3) 0.5513(2) 0.0695(9) Ueq . . C C31 0.3909(3) 0.7367(2) 0.7250(2) 0.0486(8) Ueq . . C C34 0.3360(3) 0.9788(3) 0.6533(2) 0.0816(14) Ueq . . C C35 0.4742(4) 1.0000(3) 0.6488(3) 0.0980(14) Ueq . . C C40 -0.1502(3) 0.1970(3) 0.4849(2) 0.0877(14) Ueq . . C C50 -0.0611(3) 0.1852(3) 0.3902(2) 0.0784(9) Ueq . . C C51 0.6033(2) 0.2394(2) 0.8901(2) 0.0489(9) Ueq . . C C54 0.7348(3) 0.0026(3) 0.9639(2) 0.0791(14) Ueq . . C C55 0.7317(4) -0.1018(3) 1.0669(3) 0.0969(16) Ueq . . C C60 0.0647(3) 0.2189(3) 0.3618(2) 0.0747(12) Ueq . . C C61 0.3749(3) 0.2919(3) 1.0961(2) 0.0604(9) Ueq . . C C70 0.1020(3) 0.2664(3) 0.4270(2) 0.0603(9) Ueq . . C H30 -0.175 0.252 0.617 0.088 Ueq . . H H40 -0.237 0.173 0.505 0.109 Ueq . . H H50 -0.085 0.152 0.345 0.099 Ueq . . H H60 0.126 0.211 0.296 0.097 Ueq . . H H70 0.188 0.292 0.407 0.080 Ueq . . H H3' -0.130 0.354 0.703 0.068 Ueq . . H H5' 0.183 0.474 0.830 0.052 Ueq . . H H7' 0.558 0.411 0.615 0.058 Ueq . . H H8' 0.444 0.358 0.516 0.061 Ueq . . H H1 0.196 0.532 1.045 0.062 Ueq . . H H4 0.556 0.478 0.761 0.071 Ueq . . H H211 0.110 0.749 1.002 0.096 Ueq . . H H212 0.212 0.829 0.925 0.096 Ueq . . H H213 0.089 0.815 0.885 0.096 Ueq . . H H611 0.296 0.337 1.143 0.077 Ueq . . H H612 0.357 0.217 1.091 0.077 Ueq . . H H613 0.468 0.258 1.121 0.077 Ueq . . H H351 0.485 1.075 0.591 0.123 Ueq . . H H352 0.469 1.019 0.712 0.123 Ueq . . H H353 0.558 0.918 0.642 0.123 Ueq . . H H541 0.828 0.015 0.945 0.101 Ueq . . H H542 0.721 -0.027 0.911 0.101 Ueq . . H H551 0.810 -0.187 1.062 0.124 Ueq . . H H552 0.745 -0.071 1.119 0.124 Ueq . . H H553 0.638 -0.114 1.085 0.124 Ueq . . H H341 0.252 1.061 0.660 0.108 Ueq . . H H342 0.341 0.961 0.589 0.108 Ueq . . H loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C2' O1 C9' 119.5(2) yes C31 O33 C34 116.9(2) yes C51 O53 C54 115.8(2) yes C2 N1 C6 124.3(2) yes C2 N1 H1 117.7 no C6 N1 H1 118.0 no O1 C2' C3' 121.9(3) no O1 C2' C20 111.2(2) no C3' C2' C20 126.9(2) no N1 C2 C3 118.9(2) yes N1 C2 C21 113.1(2) no C3 C2 C21 128.0(2) yes C2 C3 C4 120.1(2) yes C2 C3 C31 125.9(2) yes C4 C3 C31 113.9(2) no C2' C3' C4' 122.2(2) no C2' C3' H3' 119.1 no C4' C3' H3' 118.6 no O2 C4' C3' 122.8(2) yes O2 C4' C10' 122.2(3) no C3' C4' C10' 114.9(2) yes C3 C4 C5 111.3(2) yes C9' C8' H8' 120.3 no O1 C9' C8' 116.1(2) no O1 C9' C10' 121.8(2) no C8' C9' C10' 122.1(3) yes C4' C10' C5' 122.6(2) no C4' C10' C9' 119.6(2) no C5' C10' C9' 117.9(2) yes C2' C20 C30 120.4(2) yes C2' C20 C70 121.0(2) no C30 C20 C70 118.6(3) no C2 C21 H211 110.0 no C2 C21 H212 108.9 no C2 C21 H213 109.5 no H211 C21 H212 109.5 no H211 C21 H213 109.5 no H212 C21 H213 109.5 no C20 C30 C40 120.5(2) no C20 C30 H30 119.0 no C40 C30 H30 120.5 no O32 C31 O33 121.9(2) no O32 C31 C3 123.0(2) yes O33 C31 C3 115.0(2) no O53 C54 H541 109.6 no O53 C54 H542 110.0 no C55 C54 H541 109.5 no C55 C54 H542 110.6 no H541 C54 H542 109.5 no C54 C55 H551 109.3 no C54 C55 H552 110.1 no C54 C55 H553 109.0 no H551 C55 H552 109.5 no H551 C55 H553 109.5 no H552 C55 H553 109.5 no C50 C60 C70 120.5(3) no C3 C4 C6' 111.5(2) yes C3 C4 H4 108.3 no C5 C4 C6' 109.7(2) yes C5 C4 H4 107.0 no C6' C4 H4 108.8 no C4 C5 C6 120.3(2) yes C4 C5 C51 113.0(2) no C6 C5 C51 126.5(2) yes C6' C5' C10' 121.7(2) no C6' C5' H5' 119.1 no C10' C5' H5' 119.1 no N1 C6 C5 119.0(2) yes N1 C6 C61 112.5(2) no C5 C6 C61 128.5(2) yes C4 C6' C5' 120.9(2) yes C4 C6' C7' 121.0(2) no C5' C6' C7' 118.1(2) yes C6' C7' C8' 121.8(2) no C6' C7' H7' 118.9 no C8' C7' H7' 119.3 no C7' C8' C9' 118.4(2) no C7' C8' H8' 121.3 no O33 C34 C35 112.6(2) yes O33 C34 H341 109.2 no O33 C34 H342 108.8 no C35 C34 H341 108.7 no C35 C34 H342 108.0 no H341 C34 H342 109.5 no C34 C35 H351 111.1 no C34 C35 H352 108.3 no C34 C35 H353 109.0 no H351 C35 H352 109.5 no H351 C35 H353 109.5 no H352 C35 H353 109.5 no C30 C40 C50 120.1(3) no C30 C40 H40 119.9 no C50 C40 H40 120.0 no C40 C50 C60 120.0(4) no C40 C50 H50 120.3 no C60 C50 H50 119.7 no O52 C51 O53 121.2(2) no O52 C51 C5 123.1(2) yes O53 C51 C5 115.7(2) no O53 C54 C55 107.5(2) yes C50 C60 H60 120.0 no C70 C60 H60 119.5 no C6 C61 H611 109.9 no C6 C61 H612 109.3 no C6 C61 H613 109.2 no H611 C61 H612 109.5 no H611 C61 H613 109.5 no H612 C61 H613 109.5 no C20 C70 C60 120.3(3) no C20 C70 H70 119.2 no C60 C70 H70 120.4 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C2' . . 1.360(3) yes O1 C9' . . 1.375(3) yes O2 C4' . . 1.240(3) yes O32 C31 . . 1.207(3) yes O33 C31 . . 1.346(3) yes O33 C34 . . 1.443(3) yes O52 C51 . . 1.210(3) yes O53 C51 . . 1.341(2) yes O53 C54 . . 1.447(3) yes N1 C2 . . 1.375(2) yes N1 C6 . . 1.378(2) yes N1 H1 . . 0.950 no C2' C3' . . 1.346(3) yes C2' C20 . . 1.471(4) yes C2 C3 . . 1.358(3) yes C2 C21 . . 1.501(3) yes C3 C4 . . 1.519(3) yes C3 C31 . . 1.465(3) yes C3' C4' . . 1.438(4) yes C3' H3' . . 0.950 no C4' C10' . . 1.457(3) yes C4 C5 . . 1.523(2) yes C34 H341 . . 0.950 no C34 H342 . . 0.950 no C35 H351 . . 0.950 no C35 H352 . . 0.950 no C35 H353 . . 0.950 no C40 C50 . . 1.372(3) no C40 H40 . . 0.950 no C50 C60 . . 1.367(5) no C50 H50 . . 0.950 no C54 C55 . . 1.486(4) yes C54 H541 . . 0.950 no C4 C6' . . 1.521(4) yes C4 H4 . . 0.962 no C5 C6 . . 1.352(3) yes C5 C51 . . 1.467(3) yes C5' C6' . . 1.378(3) no C5' C10' . . 1.396(4) no C5' H5' . . 0.950 no C6 C61 . . 1.502(3) yes C6' C7' . . 1.401(3) no C7' C8' . . 1.376(4) no C7' H7' . . 0.950 no C8' C9' . . 1.380(3) no C8' H8' . . 0.950 no C9' C10' . . 1.389(3) no C20 C30 . . 1.388(4) no C20 C70 . . 1.386(3) no C21 H211 . . 0.950 no C21 H212 . . 0.950 no C21 H213 . . 0.950 no C30 C40 . . 1.378(5) no C30 H30 . . 0.950 no C34 C35 . . 1.468(6) yes C54 H542 . . 0.950 no C55 H551 . . 0.950 no C55 H552 . . 0.950 no C55 H553 . . 0.950 no C60 C70 . . 1.376(5) no C60 H60 . . 0.950 no C61 H611 . . 0.950 no C61 H612 . . 0.950 no C61 H613 . . 0.950 no C70 H70 . . 0.950 no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag C9' O1 C2' C3' 3.0(3) no C9' O1 C2' C20 -176.3(2) no C2' O1 C9' C8' 176.2(2) no C2' O1 C9' C10' -2.7(3) no C34 O33 C31 O32 0.8(4) no C34 O33 C31 C3 179.4(2) no C31 O33 C34 C35 -82.0(3) no C31 O33 C34 H341 157.2 no C31 O33 C34 H342 37.8 no C54 O53 C51 O52 -0.2(4) no C54 O53 C51 C5 179.0(2) no C51 O53 C54 C55 177.5(3) no C51 O53 C54 H541 58.5 no C51 O53 C54 H542 -62.0 no C6 N1 C2 C3 11.3(4) yes C6 N1 C2 C21 -169.0(2) no H1 N1 C2 C3 -168.8 no H1 N1 C2 C21 10.9 no C2 N1 C6 C5 -12.5(4) yes C2 N1 C6 C61 167.7(2) no H1 N1 C6 C5 167.5 no H1 N1 C6 C61 -12.2 no O1 C2' C3' C4' -0.6(4) no O1 C2' C3' H3' -180.0 no C20 C2' C3' C4' 178.6(2) no C20 C2' C3' H3' -0.7 no O1 C2' C20 C30 171.0(2) no O1 C2' C20 C70 -8.7(3) no C3' C2' C20 C30 -8.3(4) no C3' C2' C20 C70 172.0(2) no N1 C2 C3 C4 9.2(4) yes N1 C2 C3 C31 -174.3(2) no C21 C2 C3 C4 -170.4(3) no C21 C2 C3 C31 6.1(4) no N1 C2 C21 H211 1.2 no N1 C2 C21 H212 121.2 no N1 C2 C21 H213 -119.1 no C3 C2 C21 H211 -179.1 no C3 C2 C21 H212 -59.2 no C3 C2 C21 H213 60.5 no C2 C3 C4 C5 -25.0(3) yes C2 C3 C4 C6' 97.9(2) no C2 C3 C4 H4 -142.4 no C31 C3 C4 C5 158.0(2) no C31 C3 C4 C6' -79.1(2) no C31 C3 C4 H4 40.6 no C2 C3 C31 O32 -176.8(3) no C2 C3 C31 O33 4.6(4) no C4 C3 C31 O32 -0.1(4) no C4 C3 C31 O33 -178.7(2) no C2' C3' C4' O2 179.3(2) no C2' C3' C4' C10' -1.9(3) no H3' C3' C4' O2 -1.3 no H3' C3' C4' C10' 177.4 no O2 C4' C10' C5' 2.1(3) no O2 C4' C10' C9' -179.1(2) no C3' C4' C10' C5' -176.6(2) no C3' C4' C10' C9' 2.1(3) no C3 C4 C5 C6 23.8(3) yes C3 C4 C5 C51 -160.4(2) no C6' C4 C5 C6 -100.1(2) no C6' C4 C5 C51 75.7(2) no H4 C4 C5 C6 141.9 no H4 C4 C5 C51 -42.3 no C3 C4 C6' C5' -58.8(2) no C3 C4 C6' C7' 122.9(2) no C5 C4 C6' C5' 65.0(2) no C5 C4 C6' C7' -113.2(2) no H4 C4 C6' C5' -178.1 no H4 C4 C6' C7' 3.6 no C4 C5 C6 N1 -6.7(3) yes C4 C5 C6 C61 172.9(2) no C51 C5 C6 N1 178.1(2) no C51 C5 C6 C61 -2.2(4) no C4 C5 C51 O52 8.9(4) no C4 C5 C51 O53 -170.3(2) no C6 C5 C51 O52 -175.6(3) no C6 C5 C51 O53 5.2(4) no C10' C5' C6' C4 -177.2(2) no C10' C5' C6' C7' 1.2(3) no H5' C5' C6' C4 2.6 no H5' C5' C6' C7' -179.0 no C6' C5' C10' C4' 177.8(2) no C6' C5' C10' C9' -1.0(3) no H5' C5' C10' C4' -2.0 no H5' C5' C10' C9' 179.2 no N1 C6 C61 H611 -0.4 no N1 C6 C61 H612 119.8 no N1 C6 C61 H613 -120.5 no C5 C6 C61 H611 179.9 no C5 C6 C61 H612 -59.9 no C5 C6 C61 H613 59.8 no C4 C6' C7' C8' 177.9(2) no C4 C6' C7' H7' -1.1 no C5' C6' C7' C8' -0.5(3) no C5' C6' C7' H7' -179.4 no C6' C7' C8' C9' -0.4(3) no C6' C7' C8' H8' 178.2 no H7' C7' C8' C9' 178.6 no H7' C7' C8' H8' -2.8 no C7' C8' C9' O1 -178.3(2) no C7' C8' C9' C10' 0.6(3) no H8' C8' C9' O1 3.0 no H8' C8' C9' C10' -178.1 no O1 C9' C10' C4' 0.1(3) no O1 C9' C10' C5' 178.9(2) no C8' C9' C10' C4' -178.7(2) no C8' C9' C10' C5' 0.1(3) no C2' C20 C30 C40 179.5(2) no C2' C20 C30 H30 0.2 no C70 C20 C30 C40 -0.8(4) no C70 C20 C30 H30 179.9 no C2' C20 C70 C60 -179.9(3) no C2' C20 C70 H70 -0.9 no C30 C20 C70 C60 0.4(4) no C30 C20 C70 H70 179.4 no C20 C30 C40 C50 0.4(4) no C20 C30 C40 H40 -179.7 no H30 C30 C40 C50 179.7(3) no H30 C30 C40 H40 -0.4 no O33 C34 C35 H351 179.7 no O33 C34 C35 H352 -60.0 no O33 C34 C35 H353 59.0 no H341 C34 C35 H351 -59.1 no H341 C34 C35 H352 61.1 no H341 C34 C35 H353 -179.8 no H342 C34 C35 H351 59.6 no H342 C34 C35 H352 179.8 no H342 C34 C35 H353 -61.1 no C30 C40 C50 C60 0.4(5) no C30 C40 C50 H50 179.0 no H40 C40 C50 C60 -179.5 no H40 C40 C50 H50 -0.8 no C40 C50 C60 C70 -0.8(4) no C40 C50 C60 H60 -179.8 no H50 C50 C60 C70 -179.4 no H50 C50 C60 H60 1.5 no O53 C54 C55 H551 -179.8 no O53 C54 C55 H552 -59.5 no O53 C54 C55 H553 60.6 no H541 C54 C55 H551 -60.7 no H541 C54 C55 H552 59.6 no H541 C54 C55 H553 179.7 no H542 C54 C55 H551 60.0 no H542 C54 C55 H552 -179.7 no H542 C54 C55 H553 -59.6 no C50 C60 C70 C20 0.4(4) no C50 C60 C70 H70 -178.6 no H60 C60 C70 C20 179.4 no H60 C60 C70 H70 0.4 no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 10479980