#------------------------------------------------------------------------------ #$Date: 2025-08-23 00:36:08 +0100 (Sat, 23 Aug 2025) $ #$Revision: 301880 $ #$URL: svn://www.crystallography.net/cod/cif/8/00/01/8000160.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_8000160 loop_ _publ_author_name 'Konishi, Atsuko' 'Wei, Weilin' 'Kobayashi, Masato' 'Fujinami, Shuhei' 'Ukaji, Yutaka' 'Inomata, Katsuhiko' _publ_section_title ; Catalytic Asymmetric Addition of Alkynylzinc Reagents to Nitrones ; _journal_issue 1 _journal_name_full 'Chemistry Letters' _journal_page_first 44 _journal_paper_doi 10.1246/cl.2007.44 _journal_volume 36 _journal_year 2007 _chemical_formula_sum 'C40 H41 N O5' _chemical_formula_weight 615.77 _space_group_IT_number 1 _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 1 _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _cell_angle_alpha 91.913(4) _cell_angle_beta 91.046(5) _cell_angle_gamma 99.929(6) _cell_formula_units_Z 1 _cell_length_a 6.194(1) _cell_length_b 10.686(2) _cell_length_c 13.007(2) _cell_measurement_reflns_used 4514 _cell_measurement_temperature 123.2 _cell_measurement_theta_max 30.5 _cell_measurement_theta_min 3.1 _cell_volume 847.3(2) _computing_cell_refinement CRYSTALCLEAR _computing_data_collection CRYSTALCLEAR _computing_data_reduction 'teXsan Ver. 1.11' _computing_publication_material 'teXsan Ver. 1.11' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _diffrn_detector_area_resol_mean 14.46 _diffrn_measured_fraction_theta_full 0.8144 _diffrn_measured_fraction_theta_max 0.8144 _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.012 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 9855 _diffrn_reflns_theta_full 30.42 _diffrn_reflns_theta_max 30.42 _exptl_absorpt_coefficient_mu 0.079 _exptl_absorpt_correction_T_max 0.996 _exptl_absorpt_correction_T_min 0.891 _exptl_absorpt_correction_type none _exptl_absorpt_process_details '(Jacobson, 1998)' _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.207 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Prism _exptl_crystal_size_max 0.450 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.050 _refine_diff_density_max 0.62 _refine_diff_density_min -0.23 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.356 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 416 _refine_ls_number_reflns 5909 _refine_ls_R_factor_gt 0.0420 _refine_ls_shift/su_max 0.0009 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00123|Fo|^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.0594 _reflns_number_gt 5909 _reflns_number_total 4165 _reflns_threshold_expression F^2^>3.0\s(F^2^) _cod_data_source_file 36-44sup1.cif _cod_data_source_block '_wei1' _cod_original_cell_volume 847.4(3) _cod_original_sg_symbol_H-M 'P 1 ' _cod_original_formula_sum 'C40 H41 N O5 ' _cod_database_code 8000160 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag O1 O 0.8292(7) 0.3443(4) 0.5325(4) 0.0244(3) Uani 1.00 d O2 O 0.4862(7) 0.3908(4) 0.5362(4) 0.0373(3) Uani 1.00 d O3 O 0.5929(7) 0.5481(4) 0.7024(4) 0.0223(3) Uani 1.00 d O4 O 0.5505(7) 0.6397(4) 0.8562(4) 0.0351(3) Uani 1.00 d O5 O 0.3388(7) -0.1045(4) 0.0857(4) 0.0335(3) Uani 1.00 d N1 N 0.7700(7) 0.2745(4) 0.4341(4) 0.0220(3) Uani 1.00 d C1 C 0.7122(7) 0.1378(4) 0.4584(4) 0.0229(3) Uani 1.00 d C2 C 0.6184(7) 0.0672(4) 0.3596(4) 0.0221(3) Uani 1.00 d C3 C 0.4277(7) 0.0980(4) 0.3158(4) 0.0265(4) Uani 1.00 d C4 C 0.3377(7) 0.0396(4) 0.2252(4) 0.0280(4) Uani 1.00 d C5 C 0.4389(7) -0.0522(4) 0.1760(4) 0.0251(4) Uani 1.00 d C6 C 0.6267(7) -0.0850(4) 0.2183(4) 0.0276(4) Uani 1.00 d C7 C 0.7162(7) -0.0243(4) 0.3101(4) 0.0264(4) Uani 1.00 d C8 C 0.4308(7) -0.2016(5) 0.0344(4) 0.0395(5) Uani 1.00 d C9 C 0.8941(7) 0.0850(4) 0.5049(4) 0.0256(4) Uani 1.00 d C10 C 1.0398(7) 0.0396(4) 0.5419(4) 0.0270(4) Uani 1.00 d C11 C 1.2113(7) -0.0183(4) 0.5856(4) 0.0278(4) Uani 1.00 d C12 C 1.2741(7) -0.1228(5) 0.5358(4) 0.0336(4) Uani 1.00 d C13 C 1.4402(7) -0.1788(4) 0.5779(4) 0.0409(5) Uani 1.00 d C14 C 1.5452(7) -0.1304(5) 0.6682(4) 0.0412(5) Uani 1.00 d C15 C 1.4856(7) -0.0257(5) 0.7177(4) 0.0428(5) Uani 1.00 d C16 C 1.3192(8) 0.0304(4) 0.6765(4) 0.0365(5) Uani 1.00 d C17 C 0.9731(7) 0.3048(4) 0.3764(4) 0.0249(4) Uani 1.00 d C18 C 0.9973(7) 0.4385(4) 0.3377(4) 0.0272(4) Uani 1.00 d C19 C 0.8196(7) 0.4780(5) 0.2886(4) 0.0432(5) Uani 1.00 d C20 C 0.8435(7) 0.5978(5) 0.2476(4) 0.0583(7) Uani 1.00 d C21 C 1.0442(8) 0.6801(5) 0.2579(4) 0.0506(6) Uani 1.00 d C22 C 1.2179(7) 0.6419(5) 0.3077(4) 0.0416(5) Uani 1.00 d C23 C 1.1948(7) 0.5204(5) 0.3475(4) 0.0323(4) Uani 1.00 d C24 C 0.6697(7) 0.4035(4) 0.5688(4) 0.0216(3) Uani 1.00 d C25 C 0.7685(7) 0.4890(4) 0.6588(4) 0.0197(3) Uani 1.00 d C26 C 0.9524(7) 0.5998(4) 0.6355(4) 0.0267(4) Uani 1.00 d C27 C 1.0315(7) 0.6489(4) 0.7450(4) 0.0273(4) Uani 1.00 d C28 C 0.8875(7) 0.5563(4) 0.8165(4) 0.0236(3) Uani 1.00 d C29 C 0.8581(7) 0.4276(4) 0.7537(4) 0.0219(3) Uani 1.00 d C30 C 1.0715(7) 0.3775(4) 0.7382(4) 0.0290(4) Uani 1.00 d C31 C 0.6886(7) 0.3240(4) 0.7977(4) 0.0278(4) Uani 1.00 d C32 C 0.9619(7) 0.5613(4) 0.9285(4) 0.0330(4) Uani 1.00 d C33 C 0.6611(7) 0.5880(4) 0.8003(4) 0.0248(4) Uani 1.00 d C34 C 0.0439(8) 0.0938(5) 0.9658(4) 0.0514(6) Uani 1.00 d C35 C 0.2457(8) 0.1740(5) 0.9711(4) 0.0492(6) Uani 1.00 d C36 C 0.2783(9) 0.2830(5) 1.0299(4) 0.0684(8) Uani 1.00 d C37 C 0.1206(10) 0.3162(5) 1.0877(4) 0.0797(9) Uani 1.00 d C38 C -0.0798(9) 0.2417(5) 1.0861(4) 0.0787(9) Uani 1.00 d C39 C -0.1227(8) 0.1290(5) 1.0255(4) 0.0632(7) Uani 1.00 d C40 C -0.0020(8) -0.0286(5) 0.9043(4) 0.0731(9) Uani 1.00 d H1 H 0.5912 0.1288 0.5020 0.0477 Uiso 1.00 calc H2 H 0.3608 0.1637 0.3532 0.0477 Uiso 1.00 calc H3 H 0.2073 0.0604 0.2005 0.0477 Uiso 1.00 calc H4 H 0.7044 -0.1343 0.1905 0.0477 Uiso 1.00 calc H5 H 0.8458 -0.0482 0.3457 0.0477 Uiso 1.00 calc H6 H 0.3545 -0.2169 -0.0273 0.0477 Uiso 1.00 calc H7 H 0.4139 -0.2765 0.0737 0.0477 Uiso 1.00 calc H8 H 0.5835 -0.1726 0.0221 0.0477 Uiso 1.00 calc H9 H 1.2006 -0.1660 0.4723 0.0477 Uiso 1.00 calc H10 H 1.4846 -0.2445 0.5415 0.0477 Uiso 1.00 calc H11 H 1.6642 -0.1751 0.6976 0.0477 Uiso 1.00 calc H12 H 1.5511 0.0231 0.7929 0.0477 Uiso 1.00 calc H13 H 1.2832 0.1012 0.7075 0.0477 Uiso 1.00 calc H14 H 0.9599 0.2497 0.3172 0.0477 Uiso 1.00 calc H15 H 1.0909 0.2921 0.4194 0.0477 Uiso 1.00 calc H16 H 0.6802 0.4145 0.2835 0.0477 Uiso 1.00 calc H17 H 0.7163 0.6220 0.2091 0.0477 Uiso 1.00 calc H18 H 1.0844 0.7832 0.2491 0.0477 Uiso 1.00 calc H19 H 1.3586 0.7017 0.3207 0.0477 Uiso 1.00 calc H20 H 1.3366 0.4933 0.3794 0.0477 Uiso 1.00 calc H21 H 1.0595 0.5719 0.5952 0.0477 Uiso 1.00 calc H22 H 0.9012 0.6562 0.5957 0.0477 Uiso 1.00 calc H23 H 1.1899 0.6399 0.7555 0.0477 Uiso 1.00 calc H24 H 1.0156 0.7308 0.7650 0.0477 Uiso 1.00 calc H25 H 1.2027 0.4289 0.7034 0.0477 Uiso 1.00 calc H26 H 1.0620 0.3099 0.6992 0.0477 Uiso 1.00 calc H27 H 1.1222 0.3722 0.8045 0.0477 Uiso 1.00 calc H28 H 0.6783 0.2558 0.7712 0.0477 Uiso 1.00 calc H29 H 0.7478 0.2845 0.8529 0.0477 Uiso 1.00 calc H30 H 0.5440 0.3426 0.8056 0.0477 Uiso 1.00 calc H31 H 1.1222 0.5398 0.9294 0.0477 Uiso 1.00 calc H32 H 0.8565 0.4927 0.9729 0.0477 Uiso 1.00 calc H33 H 0.9541 0.6367 0.9597 0.0477 Uiso 1.00 calc H34 H 0.3654 0.1525 0.9328 0.0601 Uiso 1.00 calc H35 H 0.4214 0.3392 1.0313 0.0849 Uiso 1.00 calc H36 H 0.1474 0.3931 1.1317 0.0969 Uiso 1.00 calc H37 H -0.1941 0.2679 1.1273 0.0940 Uiso 1.00 calc H38 H -0.2636 0.0776 1.0265 0.0779 Uiso 1.00 calc H39 H -0.0380 -0.0963 0.9497 0.0903 Uiso 1.00 calc H40 H -0.1181 -0.0263 0.8576 0.0903 Uiso 1.00 calc H41 H 0.1270 -0.0390 0.8684 0.0903 Uiso 1.00 calc 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 0.0211(5) 0.0273(5) 0.0257(5) 0.0082(4) -0.0013(4) -0.0082(4) O2 0.0222(6) 0.0531(7) 0.0368(7) 0.0116(5) -0.0057(5) -0.0187(6) O3 0.0180(5) 0.0238(5) 0.0262(5) 0.0078(4) -0.0007(4) -0.0054(4) O4 0.0295(6) 0.0427(7) 0.0352(7) 0.0150(5) 0.0009(5) -0.0144(5) O5 0.0394(7) 0.0317(6) 0.0292(6) 0.0084(5) -0.0029(5) -0.0106(5) N1 0.0249(6) 0.0211(5) 0.0199(6) 0.0042(5) 0.0032(5) -0.0031(4) C1 0.0241(7) 0.0217(6) 0.0231(7) 0.0043(5) 0.0040(6) 0.0011(5) C2 0.0237(7) 0.0204(6) 0.0220(7) 0.0023(5) 0.0050(6) 0.0018(5) C3 0.0263(8) 0.0260(7) 0.0285(8) 0.0090(6) 0.0029(6) -0.0050(6) C4 0.0261(8) 0.0297(7) 0.0294(8) 0.0093(6) 0.0000(6) -0.0036(6) C5 0.0311(8) 0.0200(6) 0.0229(7) 0.0011(6) 0.0032(6) -0.0021(5) C6 0.0314(8) 0.0193(6) 0.0332(8) 0.0079(6) 0.0058(6) -0.0034(6) C7 0.0271(8) 0.0216(6) 0.0315(8) 0.0068(6) 0.0002(6) 0.0024(6) C8 0.043(1) 0.0360(9) 0.038(1) 0.0058(8) 0.0027(8) -0.0171(8) C9 0.0287(8) 0.0257(7) 0.0217(7) 0.0020(6) 0.0017(6) 0.0026(6) C10 0.0279(8) 0.0243(7) 0.0272(8) -0.0003(6) 0.0015(6) 0.0042(6) C11 0.0286(8) 0.0224(6) 0.0320(8) 0.0014(6) 0.0005(6) 0.0095(6) C12 0.0345(9) 0.0268(7) 0.0389(10) 0.0032(6) -0.0005(7) 0.0023(7) C13 0.0391(10) 0.0274(8) 0.058(1) 0.0093(7) 0.0042(8) 0.0054(8) C14 0.0343(10) 0.0291(8) 0.061(1) 0.0062(7) -0.0095(8) 0.0120(7) C15 0.045(1) 0.0336(8) 0.049(1) 0.0054(7) -0.0192(9) 0.0025(7) C16 0.043(1) 0.0265(7) 0.0399(10) 0.0071(7) -0.0074(8) 0.0005(7) C17 0.0254(8) 0.0229(6) 0.0278(8) 0.0075(6) 0.0070(6) 0.0008(6) C18 0.0286(8) 0.0217(6) 0.0321(8) 0.0057(6) 0.0087(6) 0.0000(6) C19 0.0318(9) 0.0293(8) 0.070(1) 0.0075(7) 0.0074(9) 0.0125(9) C20 0.041(1) 0.0381(10) 0.101(2) 0.0155(8) 0.011(1) 0.030(1) C21 0.048(1) 0.0248(8) 0.082(2) 0.0095(7) 0.0232(10) 0.0163(9) C22 0.045(1) 0.0256(7) 0.051(1) -0.0033(7) 0.0163(8) 0.0002(7) C23 0.0311(8) 0.0293(7) 0.0349(9) 0.0005(6) 0.0082(7) -0.0009(6) C24 0.0202(7) 0.0225(6) 0.0226(7) 0.0046(5) 0.0024(5) 0.0001(5) C25 0.0164(6) 0.0184(6) 0.0248(7) 0.0055(5) 0.0019(5) -0.0029(5) C26 0.0269(8) 0.0223(7) 0.0299(8) 0.0005(6) 0.0038(6) 0.0028(6) C27 0.0209(7) 0.0222(7) 0.0368(8) -0.0006(6) -0.0004(6) -0.0036(6) C28 0.0191(7) 0.0238(6) 0.0274(8) 0.0038(5) -0.0028(6) -0.0040(5) C29 0.0191(7) 0.0210(6) 0.0253(7) 0.0038(5) -0.0021(5) -0.0011(5) C30 0.0228(8) 0.0304(8) 0.0358(9) 0.0121(6) -0.0044(6) -0.0041(7) C31 0.0260(8) 0.0247(7) 0.0318(8) 0.0011(6) -0.0004(6) 0.0027(6) C32 0.0306(9) 0.0374(8) 0.0299(8) 0.0052(7) -0.0075(7) -0.0071(7) C33 0.0201(7) 0.0259(7) 0.0285(8) 0.0048(6) -0.0004(6) -0.0024(6) C34 0.064(1) 0.056(1) 0.041(1) 0.0227(9) 0.0061(9) 0.0181(9) C35 0.062(1) 0.051(1) 0.037(1) 0.0139(9) 0.0135(9) 0.0110(8) C36 0.111(2) 0.053(1) 0.041(1) 0.012(1) 0.004(1) 0.0114(9) C37 0.136(2) 0.065(2) 0.049(1) 0.046(1) 0.010(2) 0.014(1) C38 0.113(2) 0.097(2) 0.047(1) 0.071(2) 0.019(1) 0.023(1) C39 0.057(1) 0.084(2) 0.057(1) 0.027(1) 0.014(1) 0.039(1) C40 0.075(2) 0.073(2) 0.072(2) 0.015(1) 0.001(1) 0.000(1) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N N 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 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 N1 O1 C24 113.3(1) yes C25 O3 C33 106.0(1) yes C5 O5 C8 117.6(2) yes O1 N1 C1 106.4(1) yes O1 N1 C17 102.3(1) yes C1 N1 C17 113.6(1) yes N1 C1 C2 106.7(1) yes N1 C1 C9 114.1(1) yes C2 C1 C9 113.5(1) yes C1 C2 C3 118.6(2) yes C1 C2 C7 122.9(2) yes C3 C2 C7 118.5(2) yes C2 C3 C4 121.3(2) yes C3 C4 C5 119.5(2) yes O5 C5 C4 115.4(2) yes O5 C5 C6 124.4(2) yes C4 C5 C6 120.2(2) yes C5 C6 C7 119.5(2) yes C2 C7 C6 121.0(2) yes C1 C9 C10 178.6(2) yes C9 C10 C11 178.4(2) yes C10 C11 C12 120.0(2) yes C10 C11 C16 120.8(2) yes C12 C11 C16 119.1(2) yes C11 C12 C13 120.1(2) yes C12 C13 C14 120.3(2) yes C13 C14 C15 120.0(2) yes C14 C15 C16 120.1(2) yes C11 C16 C15 120.4(2) yes N1 C17 C18 110.1(1) yes C17 C18 C19 119.7(2) yes C17 C18 C23 120.7(2) yes C19 C18 C23 119.5(2) yes C18 C19 C20 120.2(2) yes C19 C20 C21 119.8(2) yes C20 C21 C22 119.9(2) yes C21 C22 C23 120.2(2) yes C18 C23 C22 120.3(2) yes O1 C24 O2 126.4(2) yes O1 C24 C25 106.9(1) yes O2 C24 C25 126.7(2) yes O3 C25 C24 107.2(1) yes O3 C25 C26 105.5(1) yes O3 C25 C29 102.6(1) yes C24 C25 C26 117.1(1) yes C24 C25 C29 118.7(1) yes C26 C25 C29 104.1(1) yes C25 C26 C27 101.3(1) yes C26 C27 C28 103.9(1) yes C27 C28 C29 102.5(1) yes C27 C28 C32 116.1(1) yes C27 C28 C33 103.1(1) yes C29 C28 C32 119.3(2) yes C29 C28 C33 99.3(1) yes C32 C28 C33 113.8(2) yes C25 C29 C28 91.0(1) yes C25 C29 C30 115.7(1) yes C25 C29 C31 112.7(1) yes C28 C29 C30 113.6(1) yes C28 C29 C31 113.5(1) yes C30 C29 C31 109.4(1) yes O3 C33 O4 121.8(2) yes O3 C33 C28 107.3(1) yes O4 C33 C28 130.8(2) yes C35 C34 C39 117.1(3) yes C35 C34 C40 124.2(3) yes C39 C34 C40 118.7(3) yes C34 C35 C36 121.4(3) yes C35 C36 C37 121.7(4) yes C36 C37 C38 119.7(4) yes C37 C38 C39 120.8(3) yes C34 C39 C38 119.3(3) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 N1 1.468(2) yes O1 C24 1.346(2) yes O2 C24 1.190(2) yes O3 C25 1.462(2) yes O3 C33 1.366(2) yes O4 C33 1.194(2) yes O5 C5 1.373(2) yes O5 C8 1.421(3) yes N1 C1 1.490(2) yes N1 C17 1.470(2) yes C1 C2 1.521(3) yes C1 C9 1.473(3) yes C2 C3 1.397(3) yes C2 C7 1.383(3) yes C3 C4 1.376(3) yes C4 C5 1.397(3) yes C5 C6 1.381(3) yes C6 C7 1.397(3) yes C9 C10 1.198(3) yes C10 C11 1.435(3) yes C11 C12 1.390(3) yes C11 C16 1.388(3) yes C12 C13 1.390(3) yes C13 C14 1.373(4) yes C14 C15 1.380(4) yes C15 C16 1.387(3) yes C17 C18 1.514(2) yes C18 C19 1.396(3) yes C18 C23 1.378(3) yes C19 C20 1.389(3) yes C20 C21 1.394(4) yes C21 C22 1.374(4) yes C22 C23 1.399(3) yes C24 C25 1.513(2) yes C25 C26 1.537(2) yes C25 C29 1.554(2) yes C26 C27 1.543(3) yes C27 C28 1.559(3) yes C28 C29 1.558(2) yes C28 C32 1.516(3) yes C28 C33 1.512(3) yes C29 C30 1.524(3) yes C29 C31 1.523(2) yes C34 C35 1.388(4) yes C34 C39 1.397(4) yes C34 C40 1.492(5) yes C35 C36 1.355(4) yes C36 C37 1.332(6) yes C37 C38 1.354(6) yes C38 C39 1.400(6) yes loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 O2 C23 3.482(3) 1_455 O3 C30 3.472(2) 1_455 O3 C14 3.541(2) 1_465 O4 C8 3.005(3) 1_566 O4 C27 3.519(2) 1_455 O4 C14 3.528(3) 1_465 O5 C40 3.349(4) 1_554 O5 C34 3.422(3) 1_554 O5 C35 3.502(3) 1_554 O5 C21 3.563(3) 1_445 C2 C12 3.593(3) 1_455 C12 C26 3.571(3) 1_545 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139205874