#------------------------------------------------------------------------------ #$Date: 2017-10-13 01:08:28 +0100 (Fri, 13 Oct 2017) $ #$Revision: 201955 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/30/2003048.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_2003048 loop_ _publ_author_name 'Hosomi, H.' 'Ito, Y.' 'Ohba, S.' _publ_section_title ; Crystal-to-Crystal Diastereoselective Transformation of 2,4,6-Triisopropyl-4'-(S)-phenylalaninocarbonylbenzophenone Methyl Ester ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 907 _journal_page_last 911 _journal_paper_doi 10.1107/S0108768198005503 _journal_volume 54 _journal_year 1998 _chemical_formula_moiety 'C33 H39 N1 O4' _chemical_formula_sum 'C33 H39 N O4' _chemical_formula_weight 513.68 _chemical_name_systematic ; 2,4,6-Triisopropyl-4'-(S)-phenylalaninocarbonylbenzophenone Methyl Ester ; _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_type_scat_source 'International Tables Vol.IV(1974)' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 10.798(3) _cell_length_b 30.042(3) _cell_length_c 9.407(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 15 _cell_measurement_theta_min 10 _cell_volume 3051.6(13) _computing_cell_refinement ' MSC/AFC (Molecular Structure Corporation, 1988)' _computing_data_collection ' MSC/AFC (Molecular Structure Corporation, 1988)' _computing_data_reduction ' CRYSTAN-GM (Edwards, Gilmore, Mackay & Stewart, 1996)' _computing_molecular_graphics CRYSTAN-GM _computing_publication_material CRYSTAN-GM _computing_structure_refinement CRYSTAN-GM _computing_structure_solution ' CRYSTAN-GM (Edwards, Gilmore, Mackay & Stewart, 1996)' _diffrn_measurement_device_type 'Rigaku AFC-5' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 3056 _diffrn_reflns_theta_max 25.0 _diffrn_standards_decay_% 2.6 _diffrn_standards_interval_count 100 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.073 _exptl_absorpt_correction_type none _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.118 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Prism _exptl_crystal_F_000 1104 _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.4 _refine_diff_density_max 0.23 _refine_diff_density_min -0.22 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_obs 1.34 _refine_ls_hydrogen_treatment 'H atoms riding' _refine_ls_number_parameters 343 _refine_ls_number_reflns 1526 _refine_ls_R_factor_obs 0.080 _refine_ls_shift/esd_max 0.02 _refine_ls_shift/esd_mean 0.0028 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w=1/[\s ^2^(F) + 0.0009F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.070 _reflns_number_observed 1526 _reflns_number_total 3056 _reflns_threshold_expression '|F~o~| > 3\s(|F~o~|)' _cod_data_source_file oa0013.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_atom_site_thermal_displace_type' tag value 'Uij' was replaced with 'Uani' value 38 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_sg_symbol_H-M 'P 21 21 21 ' _cod_original_formula_sum 'C33 H39 N1 O4' _cod_database_code 2003048 _cod_database_fobs_code 2003048 loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X+0.5,-Y,+Z+0.5 +X+0.5,-Y+0.5,-Z -X,+Y+0.5,-Z+0.5 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 0.079(5) 0.072(5) 0.100(6) -0.014(4) -0.025(5) 0.026(5) O2 0.064(4) 0.081(4) 0.033(4) -0.004(4) -0.008(4) 0.010(4) O3 0.082(6) 0.206(10) 0.141(8) 0.002(7) -0.021(6) -0.033(8) O4 0.085(6) 0.145(7) 0.052(5) 0.033(5) -0.013(5) -0.006(5) N5 0.061(5) 0.068(5) 0.041(5) -0.015(5) -0.011(4) 0.000(4) C6 0.049(6) 0.070(7) 0.090(8) -0.011(6) 0.008(7) 0.013(7) C7 0.086(9) 0.099(9) 0.084(9) -0.027(8) 0.025(7) 0.017(8) C8 0.088(9) 0.097(10) 0.094(10) -0.030(8) 0.017(8) 0.024(9) C9 0.092(9) 0.031(6) 0.169(13) -0.014(6) -0.037(10) 0.006(8) C10 0.053(6) 0.051(6) 0.101(9) -0.004(6) -0.010(7) 0.002(7) C11 0.038(5) 0.069(6) 0.064(7) -0.017(6) 0.012(5) 0.017(6) C12 0.056(6) 0.077(7) 0.061(8) -0.001(6) 0.010(6) 0.006(6) C13 0.046(6) 0.046(5) 0.059(6) 0.000(5) 0.002(5) 0.003(5) C14 0.048(6) 0.044(5) 0.058(6) -0.001(5) -0.002(5) 0.016(5) C15 0.060(6) 0.046(5) 0.054(6) 0.006(5) 0.016(5) 0.015(5) C16 0.052(6) 0.044(5) 0.053(6) 0.002(5) 0.013(5) -0.006(5) C17 0.061(6) 0.051(6) 0.037(5) -0.008(5) -0.003(5) 0.008(5) C18 0.062(6) 0.047(6) 0.062(7) -0.004(5) 0.010(6) 0.001(5) C19 0.110(10) 0.070(10) 0.100(10) 0.000(10) 0.050(10) 0.000(10) C20 0.130(10) 0.130(10) 0.150(10) 0.020(10) 0.050(10) -0.030(10) C21 0.20(2) 0.170(10) 0.080(10) -0.040(10) 0.040(10) -0.050(10) C22 0.130(10) 0.100(10) 0.17(2) -0.050(10) -0.020(10) 0.070(10) C23 0.150(10) 0.180(10) 0.22(2) -0.090(10) -0.030(10) 0.130(10) C24 0.27(2) 0.140(10) 0.24(2) -0.090(10) -0.15(2) 0.110(10) C25 0.080(8) 0.099(8) 0.078(8) -0.023(7) 0.005(8) -0.012(7) C26 0.110(10) 0.180(10) 0.160(10) 0.050(10) 0.060(10) -0.020(10) C27 0.140(10) 0.29(2) 0.110(10) -0.04(2) 0.030(10) -0.030(10) C28 0.048(6) 0.048(5) 0.049(6) -0.004(5) 0.011(5) -0.009(5) C29 0.061(6) 0.076(7) 0.050(6) -0.018(6) -0.009(5) 0.011(5) C30 0.057(8) 0.072(8) 0.114(11) -0.012(6) -0.018(8) 0.017(8) C31 0.102(9) 0.134(10) 0.076(8) 0.048(8) -0.003(8) -0.023(8) C32 0.087(8) 0.064(7) 0.074(8) -0.023(6) -0.026(7) 0.016(6) C33 0.056(7) 0.056(6) 0.088(9) -0.009(5) -0.012(7) 0.015(6) C34 0.088(8) 0.094(8) 0.055(7) -0.009(7) -0.019(7) -0.017(7) C35 0.120(10) 0.130(10) 0.070(10) 0.030(10) -0.010(10) -0.030(10) C36 0.120(10) 0.110(10) 0.080(10) 0.010(10) 0.020(10) -0.010(10) C37 0.057(8) 0.112(10) 0.181(17) 0.014(8) -0.025(11) 0.005(12) C38 0.120(10) 0.090(10) 0.090(10) -0.030(10) -0.040(10) 0.000(10) 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_occupancy O1 1.2522(6) 0.1050(2) 0.9644(8) 0.084(3) Uani 1.000 O2 0.7185(5) 0.0294(2) 0.5523(6) 0.059(2) Uani 1.000 O3 0.3840(8) -0.0103(3) 0.7270(10) 0.143(5) Uani 1.000 O4 0.4927(7) -0.0079(3) 0.9257(8) 0.094(3) Uani 1.000 N5 0.7045(7) -0.0065(2) 0.7621(7) 0.056(3) Uani 1.000 C6 1.2894(8) 0.1586(3) 0.6560(10) 0.070(4) Uani 1.000 C7 1.3190(10) 0.1981(4) 0.5910(10) 0.090(5) Uani 1.000 C8 1.2880(10) 0.2390(4) 0.6370(10) 0.093(6) Uani 1.000 C9 1.2240(10) 0.2400(3) 0.770(2) 0.097(6) Uani 1.000 C10 1.1885(9) 0.2020(3) 0.8490(10) 0.068(4) Uani 1.000 C11 1.2250(8) 0.1611(3) 0.7870(10) 0.057(4) Uani 1.000 C12 1.1902(9) 0.1184(3) 0.8640(10) 0.065(4) Uani 1.000 C13 1.0810(8) 0.0932(3) 0.8150(10) 0.050(3) Uani 1.000 C14 1.0578(8) 0.0513(3) 0.8725(9) 0.050(3) Uani 1.000 C15 0.9531(8) 0.0278(3) 0.8272(9) 0.053(3) Uani 1.000 C16 0.8720(8) 0.0462(3) 0.7270(9) 0.050(3) Uani 1.000 C17 0.8943(9) 0.0878(3) 0.6713(9) 0.050(3) Uani 1.000 C18 0.9985(8) 0.1107(3) 0.7127(9) 0.057(4) Uani 1.000 C19 1.3270(10) 0.1145(3) 0.5900(10) 0.094(5) Uani 1.000 C20 1.4650(10) 0.1077(4) 0.594(2) 0.138(7) Uani 1.000 C21 1.279(2) 0.1085(5) 0.4430(10) 0.152(8) Uani 1.000 C22 1.3190(10) 0.2819(4) 0.566(2) 0.131(7) Uani 1.000 C23 1.4370(10) 0.2957(5) 0.577(2) 0.183(9) Uani 1.000 C24 1.237(2) 0.2949(5) 0.464(2) 0.220(10) Uani 1.000 C25 1.1130(10) 0.2028(3) 0.9810(10) 0.085(5) Uani 1.000 C26 1.0000(10) 0.2323(5) 0.969(2) 0.151(7) Uani 1.000 C27 1.198(2) 0.2176(6) 1.099(2) 0.179(9) Uani 1.000 C28 0.7575(8) 0.0229(3) 0.6690(10) 0.048(3) Uani 1.000 C29 0.5966(9) -0.0330(3) 0.7216(9) 0.062(4) Uani 1.000 C30 0.4810(10) -0.0143(3) 0.793(2) 0.081(5) Uani 1.000 C31 0.3860(10) 0.0089(4) 1.0040(10) 0.104(5) Uani 1.000 C32 0.6180(10) -0.0827(3) 0.7530(10) 0.075(4) Uani 1.000 C33 0.7250(10) -0.1021(3) 0.6690(10) 0.067(4) Uani 1.000 C34 0.7100(10) -0.1189(3) 0.5380(10) 0.079(5) Uani 1.000 C35 0.810(2) -0.1355(4) 0.4630(10) 0.106(6) Uani 1.000 C36 0.9260(10) -0.1351(4) 0.516(2) 0.102(6) Uani 1.000 C37 0.9410(10) -0.1179(4) 0.644(2) 0.116(7) Uani 1.000 C38 0.8430(10) -0.1020(4) 0.7260(10) 0.099(6) Uani 1.000 H5 0.73690 -0.00990 0.85650 0.10 Uiso 1.000 H7 1.36690 0.19830 0.50440 0.10 Uiso 1.000 H9 1.20280 0.26820 0.81150 0.10 Uiso 1.000 H14 1.11460 0.03880 0.94010 0.10 Uiso 1.000 H15 0.93360 -0.00090 0.86640 0.10 Uiso 1.000 H17 0.83800 0.10070 0.60390 0.10 Uiso 1.000 H18 1.01770 0.13900 0.67060 0.10 Uiso 1.000 H19 1.28870 0.09110 0.64370 0.20 Uiso 1.000 H20A 1.48780 0.07930 0.55540 0.20 Uiso 1.000 H20B 1.49190 0.10970 0.69130 0.20 Uiso 1.000 H20C 1.50330 0.13110 0.54050 0.20 Uiso 1.000 H21A 1.30160 0.08010 0.40410 0.20 Uiso 1.000 H21B 1.30860 0.13170 0.38160 0.20 Uiso 1.000 H21C 1.19020 0.11040 0.44880 0.20 Uiso 1.000 H22 1.27320 0.30530 0.61020 0.20 Uiso 1.000 H23A 1.45920 0.32320 0.53150 0.20 Uiso 1.000 H23B 1.48360 0.27220 0.53250 0.20 Uiso 1.000 H23C 1.46080 0.29760 0.67510 0.20 Uiso 1.000 H24A 1.25930 0.32240 0.41860 0.20 Uiso 1.000 H24B 1.15830 0.29820 0.50930 0.20 Uiso 1.000 H24C 1.23180 0.27190 0.39330 0.20 Uiso 1.000 H25 1.08440 0.17310 0.99860 0.20 Uiso 1.000 H26A 0.95050 0.23260 1.05410 0.20 Uiso 1.000 H26B 0.94830 0.22310 0.89150 0.20 Uiso 1.000 H26C 1.02900 0.26200 0.95180 0.20 Uiso 1.000 H27A 1.14890 0.21790 1.18400 0.20 Uiso 1.000 H27B 1.23000 0.24680 1.08020 0.20 Uiso 1.000 H27C 1.26650 0.19730 1.11010 0.20 Uiso 1.000 H29 0.58570 -0.02950 0.62090 0.10 Uiso 1.000 H31A 0.39160 0.01410 1.10470 0.15 Uiso 1.000 H31B 0.32010 -0.01190 0.98920 0.15 Uiso 1.000 H31C 0.36530 0.03670 0.96020 0.15 Uiso 1.000 H32A 0.54430 -0.09930 0.73170 0.10 Uiso 1.000 H32B 0.63360 -0.08450 0.85370 0.10 Uiso 1.000 H34 0.62820 -0.11980 0.49720 0.10 Uiso 1.000 H35 0.79870 -0.14790 0.36940 0.10 Uiso 1.000 H36 0.99800 -0.14530 0.46540 0.10 Uiso 1.000 H37 1.02120 -0.11710 0.68830 0.10 Uiso 1.000 H38 0.85490 -0.08960 0.81890 0.10 Uiso 1.000 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 C30 O4 C31 118.4(9) no C28 N5 C29 121.2(7) no C7 C6 C11 117.2(10) no C7 C6 C19 120.6(10) no C11 C6 C19 122.2(10) no C6 C7 C8 125.7(11) no C7 C8 C9 115.1(11) no C7 C8 C22 125.8(12) no C9 C8 C22 119.0(12) no C8 C9 C10 125.1(10) no C9 C10 C11 114.0(10) no C9 C10 C25 125.1(10) no C11 C10 C25 120.8(9) no C6 C11 C10 122.8(9) no C6 C11 C12 119.4(9) no C10 C11 C12 117.8(9) no O1 C12 C11 120.6(9) no O1 C12 C13 120.6(9) no C11 C12 C13 118.8(8) no C12 C13 C14 119.0(8) no C12 C13 C18 121.8(8) no C14 C13 C18 119.2(8) no C13 C14 C15 118.8(8) no C14 C15 C16 120.7(8) no C15 C16 C17 120.3(8) no C15 C16 C28 124.6(8) no C17 C16 C28 115.0(8) no C16 C17 C18 119.3(8) no C13 C18 C17 121.5(8) no C6 C19 C20 111.9(10) no C6 C19 C21 113.0(11) no C20 C19 C21 110.8(12) no C8 C22 C23 116.6(13) no C8 C22 C24 114.6(13) no C23 C22 C24 125.6(15) no C10 C25 C26 112.9(10) no C10 C25 C27 106.9(11) no C26 C25 C27 111.9(11) no O2 C28 N5 123.2(8) no O2 C28 C16 122.8(8) no N5 C28 C16 114.0(8) no N5 C29 C30 109.6(8) no N5 C29 C32 111.0(8) no C30 C29 C32 113.3(9) no O3 C30 O4 124.5(12) no O3 C30 C29 120.8(12) no O4 C30 C29 114.3(10) no C29 C32 C33 112.7(9) no C32 C33 C34 121.5(10) no C32 C33 C38 120.1(11) no C34 C33 C38 118.4(11) no C33 C34 C35 120.4(12) no C34 C35 C36 122.0(13) no C35 C36 C37 117.1(14) no C36 C37 C38 122.9(14) no C33 C38 C37 119.1(12) no C28 N5 H5 120.5 no C29 N5 H5 118.3 no C6 C7 H7 120.5 no C8 C7 H7 113.7 no C8 C9 H9 119.4 no C10 C9 H9 115.5 no C13 C14 H14 119.8 no C15 C14 H14 121.4 no C14 C15 H15 120.8 no C16 C15 H15 118.4 no C16 C17 H17 120.5 no C18 C17 H17 120.2 no C13 C18 H18 118.3 no C17 C18 H18 120.2 no C6 C19 H19 108.0 no C20 C19 H19 108.3 no C21 C19 H19 104.5 no C19 C20 H20A 111.3 no C19 C20 H20B 108.4 no C19 C20 H20C 108.2 no H20A C20 H20B 109.9 no H20A C20 H20C 110.0 no H20B C20 H20C 109.0 no C19 C21 H21A 111.8 no C19 C21 H21B 110.7 no C19 C21 H21C 106.8 no H21A C21 H21B 109.2 no H21A C21 H21C 109.3 no H21B C21 H21C 109.0 no C8 C22 H22 108.6 no C23 C22 H22 103.5 no C24 C22 H22 75.9 no C22 C23 H23A 117.7 no C22 C23 H23B 103.4 no C22 C23 H23C 110.1 no H23A C23 H23B 108.1 no H23A C23 H23C 108.2 no H23B C23 H23C 108.9 no C22 C24 H24A 113.6 no C22 C24 H24B 107.3 no C22 C24 H24C 108.8 no H24A C24 H24B 109.1 no H24A C24 H24C 109.1 no H24B C24 H24C 108.9 no C10 C25 H25 107.8 no C26 C25 H25 106.9 no C27 C25 H25 110.3 no C25 C26 H26A 113.2 no C25 C26 H26B 110.9 no C25 C26 H26C 106.9 no H26A C26 H26B 108.3 no H26A C26 H26C 108.4 no H26B C26 H26C 109.1 no C25 C27 H27A 106.1 no C25 C27 H27B 110.5 no C25 C27 H27C 110.9 no H27A C27 H27B 110.2 no H27A C27 H27C 110.1 no H27B C27 H27C 109.1 no N5 C29 H29 107.2 no C30 C29 H29 107.1 no C32 C29 H29 108.4 no O4 C31 H31A 120.7 no O4 C31 H31B 106.7 no O4 C31 H31C 105.7 no H31A C31 H31B 107.1 no H31A C31 H31C 107.3 no H31B C31 H31C 109.0 no C29 C32 H32A 109.8 no C29 C32 H32B 105.7 no C33 C32 H32A 108.9 no C33 C32 H32B 110.8 no H32A C32 H32B 108.9 no C33 C34 H34 119.8 no C35 C34 H34 119.8 no C34 C35 H35 120.8 no C36 C35 H35 117.1 no C35 C36 H36 124.2 no C37 C36 H36 118.6 no C36 C37 H37 121.1 no C38 C37 H37 115.9 no C33 C38 H38 118.8 no C37 C38 H38 122.0 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C12 1.226(13) no O2 C28 1.192(12) no O3 C30 1.229(15) no O4 C30 1.269(16) no O4 C31 1.455(14) no N5 C28 1.369(11) no N5 C29 1.462(12) no C6 C7 1.374(16) no C6 C11 1.419(14) no C6 C19 1.518(15) no C7 C8 1.347(19) no C8 C9 1.427(19) no C8 C22 1.492(19) no C9 C10 1.417(15) no C10 C11 1.416(14) no C10 C25 1.483(16) no C11 C12 1.520(14) no C12 C13 1.475(13) no C13 C14 1.394(12) no C13 C18 1.412(13) no C14 C15 1.399(13) no C15 C16 1.400(13) no C16 C17 1.376(12) no C16 C28 1.522(12) no C17 C18 1.375(13) no C19 C20 1.51(2) no C19 C21 1.488(19) no C22 C23 1.34(3) no C22 C24 1.36(3) no C25 C26 1.517(18) no C25 C27 1.51(2) no C29 C30 1.521(16) no C29 C32 1.540(14) no C32 C33 1.520(15) no C33 C34 1.344(17) no C33 C38 1.372(19) no C34 C35 1.39(2) no C35 C36 1.36(3) no C36 C37 1.32(3) no C37 C38 1.40(3) no N5 H5 0.960 no C7 H7 0.961 no C9 H9 0.961 no C14 H14 0.960 no C15 H15 0.961 no C17 H17 0.960 no C18 H18 0.961 no C19 H19 0.960 no C20 H20A 0.960 no C20 H20B 0.960 no C20 H20C 0.959 no C21 H21A 0.960 no C21 H21B 0.961 no C21 H21C 0.960 no C22 H22 0.958 no C23 H23A 0.960 no C23 H23B 0.961 no C23 H23C 0.960 no C24 H24A 0.959 no C24 H24B 0.96 no C24 H24C 0.961 no C25 H25 0.960 no C26 H26A 0.960 no C26 H26B 0.960 no C26 H26C 0.960 no C27 H27A 0.960 no C27 H27B 0.958 no C27 H27C 0.962 no C29 H29 0.960 no C31 H31A 0.960 no C31 H31B 0.961 no C31 H31C 0.960 no C32 H32A 0.961 no C32 H32B 0.961 no C34 H34 0.959 no C35 H35 0.960 no C36 H36 0.960 no C37 H37 0.960 no C38 H38 0.960 no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 8943434