#------------------------------------------------------------------------------ #$Date: 2025-08-19 12:52:15 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301804 $ #$URL: svn://www.crystallography.net/cod/cif/2/21/43/2214361.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_2214361 loop_ _publ_author_name 'Sun, Feng-Xia' 'Chu, Xiao-He' 'Chen, Xiang-Min' _publ_section_title ; 3-[2-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl] 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate ; _journal_coeditor_code OM2126 _journal_issue 6 _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first o3176 _journal_page_last o3176 _journal_paper_doi 10.1107/S1600536807028188 _journal_volume 63 _journal_year 2007 _chemical_formula_iupac 'C26 H23 N3 O8' _chemical_formula_moiety 'C26 H23 N3 O8' _chemical_formula_sum 'C26 H23 N3 O8' _chemical_formula_weight 505.47 _chemical_melting_point .243E-241 _chemical_name_common ; 2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridine-3,5- dicarboxylic acid 3-[2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl) -ethyl] ester 5-methyl ester ; _chemical_name_systematic ; 3-[2-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl] 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL97 _cell_angle_alpha 90.00 _cell_angle_beta 95.43(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 7.7713(16) _cell_length_b 16.372(3) _cell_length_c 17.945(4) _cell_measurement_reflns_used 2343 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 22.5 _cell_measurement_theta_min 2.3 _cell_volume 2273.0(8) _computing_cell_refinement CrystalClear _computing_data_collection 'CrystalClear (Rigaku, 2005)' _computing_data_reduction CrystalClear _computing_molecular_graphics 'SHELXTL (Bruker, 1997)' _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 7.31 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_radiation_monochromator confocal _diffrn_radiation_source 'rotating anode' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0346 _diffrn_reflns_av_sigmaI/netI 0.0299 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 13760 _diffrn_reflns_theta_full 25.01 _diffrn_reflns_theta_max 25.01 _diffrn_reflns_theta_min 1.69 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.111 _exptl_absorpt_correction_T_max 0.9956 _exptl_absorpt_correction_T_min 0.9890 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(CrystalClear; Rigaku, 2005)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.474 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1056 _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.04 _refine_diff_density_max 0.198 _refine_diff_density_min -0.231 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.096 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 341 _refine_ls_number_reflns 4009 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.096 _refine_ls_R_factor_all 0.0512 _refine_ls_R_factor_gt 0.0456 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0535P)^2^+0.7911P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1063 _refine_ls_wR_factor_ref 0.1109 _reflns_number_gt 3635 _reflns_number_total 4009 _reflns_threshold_expression I>2\s(I) _cod_data_source_file om2126.cif _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2214361 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy O O1 0.49383(17) 0.38716(8) 0.52148(7) 0.0286(3) Uani d . 1 O O2 0.21767(16) 0.34959(8) 0.49192(7) 0.0249(3) Uani d . 1 O O3 -0.22762(16) 0.13687(9) 0.55571(8) 0.0320(3) Uani d . 1 O O4 -0.15986(17) 0.02564(8) 0.61640(8) 0.0305(3) Uani d . 1 O O5 0.01803(15) 0.14288(7) 0.32204(7) 0.0216(3) Uani d . 1 O O6 0.19557(14) 0.08248(7) 0.24663(7) 0.0201(3) Uani d . 1 O O7 0.48119(16) -0.02815(8) 0.13320(7) 0.0243(3) Uani d . 1 O O8 0.06068(15) -0.14941(8) 0.25700(8) 0.0277(3) Uani d . 1 N N1 0.61576(19) 0.19920(9) 0.36933(8) 0.0202(3) Uani d . 1 N N2 -0.12398(18) 0.08343(9) 0.57705(8) 0.0230(3) Uani d . 1 N N3 0.23954(17) -0.07506(9) 0.18687(8) 0.0194(3) Uani d . 1 C C1 0.7467(2) 0.31005(11) 0.44434(10) 0.0221(4) Uani d . 1 H H1A 0.7234 0.3671 0.4363 0.033 Uiso calc R 1 H H1B 0.8402 0.2937 0.4163 0.033 Uiso calc R 1 H H1C 0.7779 0.3004 0.4966 0.033 Uiso calc R 1 C C2 0.5881(2) 0.26132(10) 0.41896(10) 0.0186(4) Uani d . 1 C C3 0.4268(2) 0.27317(10) 0.43928(9) 0.0182(4) Uani d . 1 C C4 0.2811(2) 0.21423(10) 0.41495(9) 0.0180(4) Uani d . 1 H H4 0.1758 0.2463 0.4024 0.022 Uiso calc R 1 C C5 0.3193(2) 0.16685(10) 0.34544(9) 0.0178(4) Uani d . 1 C C6 0.4839(2) 0.15767(10) 0.32777(10) 0.0188(4) Uani d . 1 C C7 0.5472(2) 0.10637(11) 0.26678(10) 0.0240(4) Uani d . 1 H H7A 0.5237 0.0499 0.2760 0.036 Uiso calc R 1 H H7B 0.6694 0.1140 0.2658 0.036 Uiso calc R 1 H H7C 0.4889 0.1223 0.2195 0.036 Uiso calc R 1 C C8 0.3901(2) 0.34176(11) 0.48782(10) 0.0200(4) Uani d . 1 C C9 0.1646(3) 0.41683(12) 0.53670(11) 0.0307(5) Uani d . 1 H H9A 0.2016 0.4069 0.5885 0.046 Uiso calc R 1 H H9B 0.0410 0.4217 0.5304 0.046 Uiso calc R 1 H H9C 0.2159 0.4665 0.5210 0.046 Uiso calc R 1 C C10 0.2465(2) 0.15458(10) 0.47756(9) 0.0177(4) Uani d . 1 C C11 0.0819(2) 0.14706(10) 0.50058(10) 0.0192(4) Uani d . 1 H H11 -0.0075 0.1803 0.4802 0.023 Uiso calc R 1 C C12 0.0524(2) 0.08944(10) 0.55433(9) 0.0190(4) Uani d . 1 C C13 0.1800(2) 0.03819(11) 0.58675(10) 0.0214(4) Uani d . 1 H H13 0.1560 -0.0009 0.6219 0.026 Uiso calc R 1 C C14 0.3446(2) 0.04740(11) 0.56474(10) 0.0234(4) Uani d . 1 H H14 0.4343 0.0150 0.5862 0.028 Uiso calc R 1 C C15 0.3767(2) 0.10468(11) 0.51081(10) 0.0214(4) Uani d . 1 H H15 0.4882 0.1098 0.4965 0.026 Uiso calc R 1 C C16 0.1640(2) 0.13082(10) 0.30507(9) 0.0178(4) Uani d . 1 C C17 0.0471(2) 0.03969(11) 0.21084(10) 0.0222(4) Uani d . 1 H H17A -0.0353 0.0782 0.1868 0.027 Uiso calc R 1 H H17B -0.0098 0.0087 0.2475 0.027 Uiso calc R 1 C C18 0.1126(2) -0.01691(11) 0.15341(10) 0.0222(4) Uani d . 1 H H18A 0.0159 -0.0466 0.1283 0.027 Uiso calc R 1 H H18B 0.1647 0.0152 0.1161 0.027 Uiso calc R 1 C C19 0.4159(2) -0.07257(10) 0.17660(10) 0.0186(4) Uani d . 1 C C20 0.4994(2) -0.13393(10) 0.22918(9) 0.0184(4) Uani d . 1 C C21 0.6719(2) -0.15324(11) 0.24496(10) 0.0210(4) Uani d . 1 H H21 0.7568 -0.1284 0.2196 0.025 Uiso calc R 1 C C22 0.7138(2) -0.21128(11) 0.30038(10) 0.0233(4) Uani d . 1 H H22 0.8288 -0.2256 0.3125 0.028 Uiso calc R 1 C C23 0.5864(2) -0.24808(11) 0.33774(10) 0.0243(4) Uani d . 1 H H23 0.6180 -0.2868 0.3744 0.029 Uiso calc R 1 C C24 0.4130(2) -0.22880(11) 0.32195(10) 0.0221(4) Uani d . 1 H H24 0.3279 -0.2537 0.3471 0.027 Uiso calc R 1 C C25 0.3725(2) -0.17085(10) 0.26712(10) 0.0184(4) Uani d . 1 C C26 0.2036(2) -0.13412(11) 0.23925(10) 0.0199(4) Uani d . 1 H H1 0.724(3) 0.1938(13) 0.3578(12) 0.033(6) Uiso d . 1 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 O1 0.0341(7) 0.0245(7) 0.0270(7) -0.0051(6) 0.0015(6) -0.0079(6) O2 0.0263(7) 0.0240(7) 0.0240(7) 0.0073(5) -0.0005(5) -0.0078(5) O3 0.0210(7) 0.0389(8) 0.0365(8) 0.0058(6) 0.0051(6) 0.0092(6) O4 0.0312(7) 0.0294(8) 0.0316(8) -0.0078(6) 0.0074(6) 0.0046(6) O5 0.0185(6) 0.0236(7) 0.0225(7) 0.0010(5) 0.0012(5) -0.0010(5) O6 0.0184(6) 0.0217(7) 0.0198(6) -0.0013(5) -0.0012(5) -0.0047(5) O7 0.0299(7) 0.0231(7) 0.0203(7) -0.0034(5) 0.0044(5) 0.0018(5) O8 0.0160(6) 0.0292(7) 0.0385(8) -0.0026(5) 0.0060(6) -0.0016(6) N1 0.0177(8) 0.0205(8) 0.0222(8) 0.0002(6) 0.0014(6) -0.0012(6) N2 0.0218(8) 0.0253(8) 0.0220(8) -0.0035(7) 0.0028(6) -0.0005(7) N3 0.0183(7) 0.0198(8) 0.0198(8) 0.0012(6) 0.0003(6) -0.0015(6) C1 0.0204(9) 0.0210(9) 0.0242(10) -0.0019(7) -0.0010(7) 0.0017(8) C2 0.0234(9) 0.0168(9) 0.0150(8) -0.0005(7) -0.0007(7) 0.0024(7) C3 0.0227(9) 0.0167(9) 0.0147(9) 0.0000(7) -0.0009(7) 0.0016(7) C4 0.0182(8) 0.0175(9) 0.0180(9) 0.0017(7) 0.0007(7) -0.0021(7) C5 0.0202(9) 0.0152(8) 0.0175(9) -0.0002(7) -0.0008(7) -0.0003(7) C6 0.0212(9) 0.0168(9) 0.0182(9) 0.0001(7) 0.0001(7) 0.0007(7) C7 0.0209(9) 0.0276(10) 0.0238(10) -0.0013(8) 0.0034(8) -0.0063(8) C8 0.0249(9) 0.0184(9) 0.0163(9) 0.0004(7) 0.0011(7) 0.0025(7) C9 0.0371(11) 0.0297(11) 0.0249(10) 0.0143(9) 0.0012(9) -0.0087(8) C10 0.0204(9) 0.0170(9) 0.0156(9) -0.0002(7) 0.0005(7) -0.0049(7) C11 0.0201(9) 0.0185(9) 0.0188(9) 0.0015(7) 0.0004(7) -0.0037(7) C12 0.0182(8) 0.0206(9) 0.0185(9) -0.0012(7) 0.0030(7) -0.0046(7) C13 0.0263(9) 0.0184(9) 0.0200(9) 0.0019(7) 0.0043(8) 0.0007(7) C14 0.0231(9) 0.0231(10) 0.0237(10) 0.0074(7) 0.0002(8) 0.0035(8) C15 0.0187(9) 0.0241(10) 0.0216(9) 0.0016(7) 0.0021(7) -0.0007(7) C16 0.0228(9) 0.0159(9) 0.0146(9) 0.0008(7) 0.0008(7) 0.0015(7) C17 0.0176(9) 0.0226(9) 0.0251(10) 0.0016(7) -0.0046(7) -0.0036(8) C18 0.0226(9) 0.0216(9) 0.0206(9) 0.0040(7) -0.0069(7) -0.0031(7) C19 0.0208(9) 0.0186(9) 0.0165(9) -0.0027(7) 0.0017(7) -0.0044(7) C20 0.0205(9) 0.0184(9) 0.0164(9) 0.0001(7) 0.0019(7) -0.0022(7) C21 0.0190(9) 0.0226(9) 0.0217(9) -0.0016(7) 0.0034(7) -0.0020(7) C22 0.0199(9) 0.0263(10) 0.0229(10) 0.0036(7) -0.0017(7) -0.0039(8) C23 0.0318(10) 0.0204(9) 0.0200(10) 0.0048(8) -0.0013(8) 0.0004(7) C24 0.0265(9) 0.0191(9) 0.0215(9) -0.0017(7) 0.0064(8) 0.0006(7) C25 0.0189(9) 0.0168(9) 0.0197(9) -0.0013(7) 0.0036(7) -0.0034(7) C26 0.0189(9) 0.0195(9) 0.0213(9) -0.0012(7) 0.0017(7) -0.0059(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C8 O2 C9 115.98(14) C16 O6 C17 115.54(13) C2 N1 C6 123.74(15) C2 N1 H1 115.5(14) C6 N1 H1 119.5(14) O3 N2 O4 123.44(15) O3 N2 C12 117.91(14) O4 N2 C12 118.64(15) C26 N3 C19 111.71(14) C26 N3 C18 123.98(14) C19 N3 C18 123.96(14) C2 C1 H1A 109.5 C2 C1 H1B 109.5 H1A C1 H1B 109.5 C2 C1 H1C 109.5 H1A C1 H1C 109.5 H1B C1 H1C 109.5 C3 C2 N1 118.93(16) C3 C2 C1 126.66(16) N1 C2 C1 114.41(15) C2 C3 C8 120.51(16) C2 C3 C4 121.06(15) C8 C3 C4 118.39(14) C3 C4 C5 111.17(14) C3 C4 C10 111.82(14) C5 C4 C10 109.73(14) C3 C4 H4 108.0 C5 C4 H4 108.0 C10 C4 H4 108.0 C6 C5 C16 126.09(16) C6 C5 C4 120.68(15) C16 C5 C4 113.16(14) C5 C6 N1 119.05(16) C5 C6 C7 127.96(16) N1 C6 C7 112.99(15) C6 C7 H7A 109.5 C6 C7 H7B 109.5 H7A C7 H7B 109.5 C6 C7 H7C 109.5 H7A C7 H7C 109.5 H7B C7 H7C 109.5 O1 C8 O2 121.89(16) O1 C8 C3 127.38(16) O2 C8 C3 110.73(15) O2 C9 H9A 109.5 O2 C9 H9B 109.5 H9A C9 H9B 109.5 O2 C9 H9C 109.5 H9A C9 H9C 109.5 H9B C9 H9C 109.5 C11 C10 C15 118.33(16) C11 C10 C4 120.40(15) C15 C10 C4 121.23(15) C12 C11 C10 119.11(16) C12 C11 H11 120.4 C10 C11 H11 120.4 C11 C12 C13 123.15(16) C11 C12 N2 117.34(15) C13 C12 N2 119.51(15) C14 C13 C12 117.33(16) C14 C13 H13 121.3 C12 C13 H13 121.3 C13 C14 C15 120.40(16) C13 C14 H14 119.8 C15 C14 H14 119.8 C14 C15 C10 121.64(16) C14 C15 H15 119.2 C10 C15 H15 119.2 O5 C16 O6 121.97(15) O5 C16 C5 123.50(15) O6 C16 C5 114.53(14) O6 C17 C18 107.07(14) O6 C17 H17A 110.3 C18 C17 H17A 110.3 O6 C17 H17B 110.3 C18 C17 H17B 110.3 H17A C17 H17B 108.6 N3 C18 C17 112.23(14) N3 C18 H18A 109.2 C17 C18 H18A 109.2 N3 C18 H18B 109.2 C17 C18 H18B 109.2 H18A C18 H18B 107.9 O7 C19 N3 125.22(16) O7 C19 C20 129.07(16) N3 C19 C20 105.71(14) C21 C20 C25 121.37(17) C21 C20 C19 130.00(16) C25 C20 C19 108.56(15) C20 C21 C22 117.36(16) C20 C21 H21 121.3 C22 C21 H21 121.3 C23 C22 C21 120.92(17) C23 C22 H22 119.5 C21 C22 H22 119.5 C22 C23 C24 121.82(17) C22 C23 H23 119.1 C24 C23 H23 119.1 C25 C24 C23 116.93(16) C25 C24 H24 121.5 C23 C24 H24 121.5 C24 C25 C20 121.60(16) C24 C25 C26 130.64(16) C20 C25 C26 107.72(15) O8 C26 N3 124.62(16) O8 C26 C25 129.12(17) N3 C26 C25 106.26(14) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C8 1.215(2) O2 C8 1.355(2) O2 C9 1.446(2) O3 N2 1.226(2) O4 N2 1.228(2) O5 C16 1.218(2) O6 C16 1.355(2) O6 C17 1.447(2) O7 C19 1.211(2) O8 C26 1.210(2) N1 C2 1.382(2) N1 C6 1.387(2) N1 H1 0.89(2) N2 C12 1.470(2) N3 C26 1.395(2) N3 C19 1.401(2) N3 C18 1.459(2) C1 C2 1.502(2) C1 H1A 0.9600 C1 H1B 0.9600 C1 H1C 0.9600 C2 C3 1.353(2) C3 C8 1.466(2) C3 C4 1.520(2) C4 C5 1.522(2) C4 C10 1.532(2) C4 H4 0.9800 C5 C6 1.355(2) C5 C16 1.471(2) C6 C7 1.499(2) C7 H7A 0.9600 C7 H7B 0.9600 C7 H7C 0.9600 C9 H9A 0.9600 C9 H9B 0.9600 C9 H9C 0.9600 C10 C11 1.387(2) C10 C15 1.391(2) C11 C12 1.384(2) C11 H11 0.9300 C12 C13 1.385(2) C13 C14 1.382(3) C13 H13 0.9300 C14 C15 1.387(3) C14 H14 0.9300 C15 H15 0.9300 C17 C18 1.510(2) C17 H17A 0.9700 C17 H17B 0.9700 C18 H18A 0.9700 C18 H18B 0.9700 C19 C20 1.485(2) C20 C21 1.380(2) C20 C25 1.389(2) C21 C22 1.392(3) C21 H21 0.9300 C22 C23 1.385(3) C22 H22 0.9300 C23 C24 1.387(3) C23 H23 0.9300 C24 C25 1.382(3) C24 H24 0.9300 C25 C26 1.487(2) 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 C6 N1 C2 C3 12.7(3) C6 N1 C2 C1 -166.72(15) N1 C2 C3 C8 -175.91(15) C1 C2 C3 C8 3.5(3) N1 C2 C3 C4 6.4(2) C1 C2 C3 C4 -174.24(16) C2 C3 C4 C5 -22.4(2) C8 C3 C4 C5 159.82(14) C2 C3 C4 C10 100.59(18) C8 C3 C4 C10 -77.15(19) C3 C4 C5 C6 22.5(2) C10 C4 C5 C6 -101.67(18) C3 C4 C5 C16 -160.50(14) C10 C4 C5 C16 75.28(17) C16 C5 C6 N1 176.72(15) C4 C5 C6 N1 -6.7(2) C16 C5 C6 C7 -3.4(3) C4 C5 C6 C7 173.12(16) C2 N1 C6 C5 -12.5(3) C2 N1 C6 C7 167.58(16) C9 O2 C8 O1 2.0(2) C9 O2 C8 C3 -178.35(14) C2 C3 C8 O1 -9.6(3) C4 C3 C8 O1 168.13(17) C2 C3 C8 O2 170.75(15) C4 C3 C8 O2 -11.5(2) C3 C4 C10 C11 125.58(17) C5 C4 C10 C11 -110.58(17) C3 C4 C10 C15 -56.8(2) C5 C4 C10 C15 67.1(2) C15 C10 C11 C12 -1.3(2) C4 C10 C11 C12 176.42(15) C10 C11 C12 C13 0.0(3) C10 C11 C12 N2 -179.92(15) O3 N2 C12 C11 -10.4(2) O4 N2 C12 C11 169.81(15) O3 N2 C12 C13 169.71(16) O4 N2 C12 C13 -10.1(2) C11 C12 C13 C14 1.5(3) N2 C12 C13 C14 -178.62(15) C12 C13 C14 C15 -1.6(3) C13 C14 C15 C10 0.3(3) C11 C10 C15 C14 1.2(3) C4 C10 C15 C14 -176.51(16) C17 O6 C16 O5 -6.1(2) C17 O6 C16 C5 173.91(14) C6 C5 C16 O5 -177.82(17) C4 C5 C16 O5 5.4(2) C6 C5 C16 O6 2.1(2) C4 C5 C16 O6 -174.63(14) C16 O6 C17 C18 -174.08(14) C26 N3 C18 C17 63.0(2) C19 N3 C18 C17 -109.65(18) O6 C17 C18 N3 58.87(19) C26 N3 C19 O7 178.32(16) C18 N3 C19 O7 -8.2(3) C26 N3 C19 C20 -1.94(18) C18 N3 C19 C20 171.54(15) O7 C19 C20 C21 3.7(3) N3 C19 C20 C21 -176.02(17) O7 C19 C20 C25 -179.33(17) N3 C19 C20 C25 0.94(18) C25 C20 C21 C22 0.1(3) C19 C20 C21 C22 176.70(17) C20 C21 C22 C23 0.2(3) C21 C22 C23 C24 -0.2(3) C22 C23 C24 C25 -0.1(3) C23 C24 C25 C20 0.4(3) C23 C24 C25 C26 -177.07(17) C21 C20 C25 C24 -0.4(3) C19 C20 C25 C24 -177.65(16) C21 C20 C25 C26 177.59(16) C19 C20 C25 C26 0.32(19) C19 N3 C26 O8 -178.54(16) C18 N3 C26 O8 8.0(3) C19 N3 C26 C25 2.14(18) C18 N3 C26 C25 -171.34(14) C24 C25 C26 O8 -3.0(3) C20 C25 C26 O8 179.25(18) C24 C25 C26 N3 176.26(17) C20 C25 C26 N3 -1.47(18) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 70472364