#------------------------------------------------------------------------------ #$Date: 2017-10-13 01:08:28 +0100 (Fri, 13 Oct 2017) $ #$Revision: 201955 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/89/2008992.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_2008992 loop_ _publ_author_name 'Bruce Taylor' 'Patrick J. Carroll ' 'Madeleine M. Joulli\'e ' _publ_section_title ; Novel compounds from 1,2-indanedione and 3,5-dimethoxyaniline ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1733 _journal_page_last 1736 _journal_paper_doi 10.1107/S0108270199004060 _journal_volume 55 _journal_year 1999 _chemical_formula_moiety 'C34 H28 N2 O6' _chemical_formula_sum 'C34 H28 N2 O6' _chemical_formula_weight 560.61 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 100.762(4) _cell_angle_beta 110.156(3) _cell_angle_gamma 110.603(4) _cell_formula_units_Z 2 _cell_length_a 12.5262(9) _cell_length_b 12.8058(7) _cell_length_c 10.2263(5) _cell_measurement_reflns_used 254 _cell_measurement_temperature 200 _cell_measurement_theta_max 25.35 _cell_measurement_theta_min 2.82 _cell_volume 1349.99(16) _computing_data_collection 'bioteX (Molecular Structure Corporation, 1995)' _computing_data_reduction bioteX _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SIR92 (Altomare, et. al., 1993)' _diffrn_ambient_temperature 200 _diffrn_measurement_device_type 'RIGAKU RAXIS IIc area-detector' _diffrn_measurement_method '\f oscillations' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'rotating anode' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.029 _diffrn_reflns_av_sigmaI/netI 0.030 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 10106 _diffrn_reflns_theta_max 25.35 _diffrn_reflns_theta_min 2.82 _diffrn_standards_decay_% '\\sim 3% (estimated from frame-to-frame scaling)' _exptl_absorpt_coefficient_mu 0.095 _exptl_absorpt_correction_type none _exptl_crystal_colour blue-black _exptl_crystal_density_diffrn 1.379 _exptl_crystal_density_meas ? _exptl_crystal_description 'flat needle' _exptl_crystal_F_000 588 _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.26 _refine_diff_density_min -0.18 _refine_ls_extinction_coef 0.0100(16) _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)' _refine_ls_goodness_of_fit_ref 1.14 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 492 _refine_ls_number_reflns 4464 _refine_ls_restrained_S_all 1.14 _refine_ls_R_factor_all 0.073 _refine_ls_R_factor_gt 0.061 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.8537P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.139 _reflns_number_gt 3762 _reflns_number_total 4464 _reflns_threshold_expression F>2\s(F^2^) _cod_data_source_file bk1438.cif _cod_data_source_block compound_2 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' 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: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' 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 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 The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.8537P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.8537P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 2008992 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 O9 .0539(12) .0811(15) .0480(12) .0371(12) .0306(10) .0248(11) O18 .0525(11) .0579(12) .0416(10) .0308(10) .0253(9) .0154(9) O20 .085(2) .098(2) .0584(13) .0686(15) .0446(12) .0457(13) O30 .0444(11) .0519(11) .0488(11) .0258(9) .0249(9) .0130(9) O39 .0598(12) .0491(11) .0399(11) .0321(10) .0170(9) .0096(9) O41 .0561(12) .0640(13) .0367(10) .0347(11) .0157(9) .0127(10) N11 .0486(14) .0559(15) .0490(14) .0312(12) .0314(12) .0245(12) N32 .0450(13) .0524(14) .0332(12) .0291(11) .0187(10) .0109(10) C1 .0395(14) .0430(14) .0334(13) .0219(12) .0163(11) .0104(11) C2 .0407(14) .050(2) .0362(14) .0253(13) .0125(12) .0094(12) C3 .053(2) .053(2) .051(2) .0278(15) .0196(15) .0159(15) C4 .069(2) .055(2) .070(2) .036(2) .027(2) .020(2) C5 .064(2) .060(2) .075(2) .042(2) .023(2) .012(2) C6 .051(2) .065(2) .054(2) .036(2) .0221(15) .011(2) C7 .0397(14) .053(2) .0421(15) .0267(13) .0157(12) .0081(13) C8 .0381(14) .059(2) .0373(14) .0245(13) .0192(12) .0116(13) C10 .0372(14) .050(2) .0353(13) .0250(12) .0165(11) .0130(12) C12 .0369(14) .0427(15) .0448(15) .0195(12) .0208(12) .0147(12) C13 .0397(14) .0424(15) .0412(15) .0197(12) .0195(12) .0147(12) C14 .0434(15) .0422(15) .0384(14) .0178(12) .0210(12) .0104(12) C15 .055(2) .055(2) .051(2) .0345(15) .0298(14) .0228(15) C16 .054(2) .059(2) .051(2) .035(2) .0283(14) .0284(15) C17 .048(2) .055(2) .043(2) .0280(14) .0262(13) .0214(14) C19 .064(2) .072(2) .054(2) .041(2) .035(2) .019(2) C21 .086(3) .119(4) .063(2) .075(3) .049(2) .058(2) C22 .0399(14) .0418(14) .0338(13) .0200(12) .0187(11) .0110(11) C23 .0400(14) .0396(14) .0351(14) .0157(12) .0174(12) .0108(11) C24 .046(2) .044(2) .0398(15) .0187(13) .0181(13) .0115(12) C25 .055(2) .047(2) .042(2) .0194(14) .0176(14) .0153(14) C26 .064(2) .055(2) .040(2) .023(2) .0270(15) .0162(14) C27 .051(2) .050(2) .043(2) .0208(14) .0244(14) .0130(13) C28 .0410(14) .0420(14) .0362(14) .0158(12) .0202(12) .0101(12) C29 .0389(14) .0379(14) .0416(14) .0150(12) .0221(12) .0082(12) C31 .0384(14) .0408(14) .0365(14) .0178(12) .0192(11) .0102(11) C33 .0365(13) .0430(14) .0364(14) .0164(12) .0197(11) .0112(12) C34 .0406(14) .0413(14) .0340(14) .0188(12) .0168(12) .0103(12) C35 .0429(14) .0409(14) .0410(14) .0208(12) .0205(12) .0122(12) C36 .048(2) .048(2) .0359(14) .0233(13) .0202(13) .0132(13) C37 .0390(14) .051(2) .0342(14) .0203(13) .0151(12) .0139(12) C38 .0427(15) .051(2) .0406(15) .0260(13) .0216(12) .0141(13) C40 .050(2) .054(2) .050(2) .030(2) .0150(15) .010(2) C42 .068(2) .062(2) .036(2) .032(2) .018(2) .0106(15) 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 O9 1.0589(2) .3226(2) 1.1187(2) .0561(8) Uani 1.000 O18 .7793(2) .5882(2) 1.5280(2) .0478(6) Uani 1.000 O20 .6640(2) .6258(2) 1.0504(2) .0649(10) Uani 1.000 O30 .5259(2) .3234(2) 1.3658(2) .0465(6) Uani 1.000 O39 .6002(2) -.0514(2) .8024(2) .0498(7) Uani 1.000 O41 .3758(2) .1623(2) .6233(2) .0522(7) Uani 1.000 N11 .9198(2) .4235(2) 1.2037(3) .0447(8) Uani 1.000 N32 .5995(2) .2707(2) 1.1418(2) .0415(8) Uani 1.000 C1 .8614(2) .2503(2) 1.2935(3) .0381(8) Uani 1.000 C2 .9033(2) .1546(2) 1.2896(3) .0431(9) Uani 1.000 C3 .8631(3) .0535(3) 1.3253(3) .0526(12) Uani 1.000 C4 .9101(4) -.0288(3) 1.2964(4) .0637(12) Uani 1.000 C5 .9916(3) -.0117(3) 1.2331(4) .0662(12) Uani 1.000 C6 1.0312(3) .0896(3) 1.1945(4) .0555(12) Uani 1.000 C7 .9871(3) .1716(3) 1.2241(3) .0453(10) Uani 1.000 C8 1.0010(2) .2790(3) 1.1847(3) .0441(9) Uani 1.000 C10 .9201(2) .3244(2) 1.2327(3) .0393(9) Uani 1.000 C12 .8569(2) .4895(2) 1.2355(3) .0403(8) Uani 1.000 C13 .8536(3) .5154(2) 1.3709(3) .0403(8) Uani 1.000 C14 .7827(3) .5734(2) 1.3933(3) .0416(8) Uani 1.000 C15 .7207(3) .6102(3) 1.2857(3) .0480(12) Uani 1.000 C16 .7299(3) .5875(3) 1.1519(3) .0486(12) Uani 1.000 C17 .7973(3) .5281(3) 1.1253(3) .0446(12) Uani 1.000 C19 .6867(4) .6229(4) 1.5453(4) .0578(12) Uani 1.000 C21 .6580(4) .5933(5) .9059(4) .0710(18) Uani 1.000 C22 .7687(2) .2545(2) 1.3469(3) .0377(8) Uani 1.000 C23 .7869(2) .2609(2) 1.5010(3) .0391(8) Uani 1.000 C24 .8804(3) .2540(2) 1.6146(3) .0446(11) Uani 1.000 C25 .8765(3) .2691(3) 1.7526(3) .0505(12) Uani 1.000 C26 .7846(3) .2939(3) 1.7763(3) .0531(12) Uani 1.000 C27 .6927(3) .3054(3) 1.6633(3) .0481(12) Uani 1.000 C28 .6948(2) .2877(2) 1.5275(3) .0403(8) Uani 1.000 C29 .6139(2) .2966(2) 1.3900(3) .0398(8) Uani 1.000 C31 .6634(2) .2701(2) 1.2803(3) .0384(8) Uani 1.000 C33 .5722(2) .2003(2) 1.0005(3) .0385(8) Uani 1.000 C34 .6128(2) .1123(2) .9818(3) .0390(8) Uani 1.000 C35 .5711(2) .0404(2) .8372(3) .0408(8) Uani 1.000 C36 .4920(3) .0534(3) .7140(3) .0432(11) Uani 1.000 C37 .4551(2) .1419(2) .7370(3) .0420(9) Uani 1.000 C38 .4952(3) .2165(3) .8794(3) .0426(10) Uani 1.000 C40 .6912(3) -.0648(3) .9190(4) .0529(12) Uani 1.000 C42 .3408(4) .0928(3) .4746(3) .0572(12) Uani 1.000 H3 .799(3) .036(3) 1.367(4) .071(10) Uiso 1.000 H4 .881(3) -.099(3) 1.316(4) .068(10) Uiso 1.000 H5 1.019(3) -.071(3) 1.211(4) .075(10) Uiso 1.000 H6 1.090(3) .106(3) 1.146(4) .071(10) Uiso 1.000 H11 .962(3) .444(3) 1.153(4) .064(10) Uiso 1.000 H13 .896(3) .490(3) 1.447(3) .053(8) Uiso 1.000 H15 .669(3) .654(3) 1.300(3) .060(9) Uiso 1.000 H17 .801(3) .513(2) 1.032(3) .044(7) Uiso 1.000 H19A .695(3) .624(3) 1.646(4) .079(11) Uiso 1.000 H19B .597(4) .564(3) 1.466(4) .078(11) Uiso 1.000 H19C .706(3) .707(3) 1.539(4) .076(11) Uiso 1.000 H21A .616(4) .498(4) .863(5) .113(16) Uiso 1.000 H21B .749(4) .631(3) .918(4) .083(11) Uiso 1.000 H21C .602(4) .629(3) .846(4) .090(12) Uiso 1.000 H24 .951(3) .240(3) 1.600(3) .054(8) Uiso 1.000 H25 .942(3) .261(3) 1.832(4) .059(9) Uiso 1.000 H26 .783(3) .304(3) 1.873(4) .067(9) Uiso 1.000 H27 .625(3) .325(3) 1.677(3) .065(9) Uiso 1.000 H32 .548(3) .308(3) 1.143(3) .054(9) Uiso 1.000 H34 .661(3) .098(2) 1.067(3) .049(8) Uiso 1.000 H36 .469(3) .003(3) .614(4) .063(9) Uiso 1.000 H38 .463(3) .273(2) .890(3) .040(7) Uiso 1.000 H40A .772(4) .003(3) .961(4) .072(11) Uiso 1.000 H40B .659(3) -.075(3) 1.002(4) .067(10) Uiso 1.000 H40C .697(3) -.137(3) .869(3) .057(8) Uiso 1.000 H42A .418(4) .106(3) .454(4) .077(11) Uiso 1.000 H42B .292(4) .003(4) .461(4) .085(12) Uiso 1.000 H42C .277(4) .118(4) .409(5) .096(13) Uiso 1.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 '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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 '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 _geom_angle_publ_flag C14 O18 C19 117.1(3) no C16 O20 C21 117.1(3) no C35 O39 C40 118.4(2) no C37 O41 C42 116.5(3) no C10 N11 C12 129.7(3) no C31 N32 C33 130.9(3) no C12 N11 H11 118(3) no C10 N11 H11 112(3) no C33 N32 H32 115.6(17) no C31 N32 H32 110.9(17) no C2 C1 C22 123.4(2) no C10 C1 C22 128.7(3) no C2 C1 C10 107.8(2) no C3 C2 C7 119.7(3) no C1 C2 C7 109.7(3) no C1 C2 C3 130.2(3) no C2 C3 C4 118.1(3) no C3 C4 C5 121.9(4) no C4 C5 C6 120.3(4) no C5 C6 C7 118.3(4) no C2 C7 C6 121.6(3) no C2 C7 C8 107.0(3) no C6 C7 C8 131.1(3) no O9 C8 C10 124.1(3) no C7 C8 C10 106.5(3) no O9 C8 C7 129.3(3) no C1 C10 C8 109.1(3) no N11 C10 C1 135.9(3) no N11 C10 C8 115.0(3) no N11 C12 C17 118.0(3) no C13 C12 C17 120.8(3) no N11 C12 C13 121.3(3) no C12 C13 C14 119.2(3) no O18 C14 C13 114.5(3) no O18 C14 C15 124.2(3) no C13 C14 C15 121.3(3) no C14 C15 C16 118.5(4) no O20 C16 C17 123.8(3) no C15 C16 C17 121.5(3) no O20 C16 C15 114.6(3) no C12 C17 C16 118.6(3) no C23 C22 C31 107.5(2) no C1 C22 C23 123.3(2) no C1 C22 C31 128.6(3) no C24 C23 C28 119.7(3) no C22 C23 C28 109.4(2) no C22 C23 C24 130.7(3) no C23 C24 C25 118.1(3) no C24 C25 C26 121.5(3) no C25 C26 C27 120.6(3) no C26 C27 C28 117.8(3) no C23 C28 C27 122.3(3) no C23 C28 C29 107.3(2) no C27 C28 C29 130.4(3) no O30 C29 C31 124.7(2) no C28 C29 C31 106.0(2) no O30 C29 C28 129.3(3) no C22 C31 C29 109.7(2) no N32 C31 C22 134.3(3) no N32 C31 C29 116.0(2) no N32 C33 C38 116.6(3) no C34 C33 C38 121.3(3) no N32 C33 C34 121.9(2) no C33 C34 C35 117.4(2) no O39 C35 C34 123.7(2) no O39 C35 C36 113.8(2) no C34 C35 C36 122.4(3) no C35 C36 C37 118.4(3) no O41 C37 C38 115.3(3) no C36 C37 C38 121.2(3) no O41 C37 C36 123.5(2) no C33 C38 C37 119.2(3) no C2 C3 H3 122(2) no C4 C3 H3 120(2) no C3 C4 H4 119(3) no C5 C4 H4 119(3) no C4 C5 H5 120(2) no C6 C5 H5 120(2) no C5 C6 H6 124(2) no C7 C6 H6 118(2) no C12 C13 H13 121(2) no C14 C13 H13 120(2) no C14 C15 H15 122.8(17) no C16 C15 H15 118.7(17) no C12 C17 H17 122(2) no C16 C17 H17 120(2) no O18 C19 H19A 105(2) no O18 C19 H19B 111(3) no O18 C19 H19C 110(2) no H19A C19 H19B 110(3) no H19A C19 H19C 110(3) no H19B C19 H19C 109(3) no O20 C21 H21A 107(3) no O20 C21 H21B 107(2) no O20 C21 H21C 105(2) no H21A C21 H21B 112(4) no H21A C21 H21C 114(3) no H21B C21 H21C 112(3) no C23 C24 H24 121.1(16) no C25 C24 H24 120.8(16) no C24 C25 H25 117(2) no C26 C25 H25 121(2) no C25 C26 H26 121(2) no C27 C26 H26 119(2) no C26 C27 H27 122.9(16) no C28 C27 H27 119.3(16) no C33 C34 H34 120.4(19) no C35 C34 H34 122.0(18) no C35 C36 H36 119(2) no C37 C36 H36 122(2) no C33 C38 H38 122.4(17) no C37 C38 H38 118.1(17) no O39 C40 H40A 110(2) no O39 C40 H40B 109(2) no O39 C40 H40C 104.8(18) no H40A C40 H40B 110(3) no H40A C40 H40C 109(4) no H40B C40 H40C 113(3) no O41 C42 H42A 113(2) no O41 C42 H42B 107(2) no O41 C42 H42C 103(3) no H42A C42 H42B 110(4) no H42A C42 H42C 114(4) no H42B C42 H42C 109(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 O9 C8 . . 1.219(4) no O18 C14 . . 1.373(4) no O18 C19 . . 1.431(6) no O20 C16 . . 1.373(4) no O20 C21 . . 1.426(4) no O30 C29 . . 1.226(4) no O39 C35 . . 1.370(4) no O39 C40 . . 1.424(4) no O41 C37 . . 1.381(4) no O41 C42 . . 1.434(4) no N11 C10 . . 1.357(4) no N11 C12 . . 1.408(4) no N32 C31 . . 1.369(3) no N32 C33 . . 1.405(3) no N11 H11 . . .87(4) no N32 H32 . . .93(4) no C1 C10 . . 1.368(4) no C1 C2 . . 1.493(4) no C1 C22 . . 1.456(4) no C2 C3 . . 1.381(5) no C2 C7 . . 1.406(5) no C3 C4 . . 1.409(6) no C4 C5 . . 1.364(6) no C5 C6 . . 1.399(5) no C6 C7 . . 1.380(6) no C7 C8 . . 1.473(5) no C8 C10 . . 1.502(4) no C12 C17 . . 1.400(4) no C12 C13 . . 1.381(4) no C13 C14 . . 1.391(5) no C14 C15 . . 1.378(4) no C15 C16 . . 1.398(4) no C16 C17 . . 1.378(6) no C22 C23 . . 1.494(4) no C22 C31 . . 1.364(4) no C23 C24 . . 1.379(4) no C23 C28 . . 1.408(4) no C24 C25 . . 1.408(4) no C25 C26 . . 1.380(6) no C26 C27 . . 1.396(5) no C27 C28 . . 1.376(4) no C28 C29 . . 1.475(4) no C29 C31 . . 1.498(4) no C33 C38 . . 1.386(4) no C33 C34 . . 1.398(4) no C34 C35 . . 1.389(4) no C35 C36 . . 1.390(4) no C36 C37 . . 1.377(5) no C37 C38 . . 1.387(4) no C3 H3 . . 1.01(4) no C4 H4 . . .93(4) no C5 H5 . . .96(4) no C6 H6 . . 1.01(4) no C13 H13 . . .96(3) no C15 H15 . . 1.02(4) no C17 H17 . . .96(3) no C19 H19A . . 1.00(4) no C19 H19B . . 1.02(4) no C19 H19C . . 1.04(4) no C21 H21A . . 1.07(5) no C21 H21B . . 1.02(5) no C21 H21C . . 1.05(4) no C24 H24 . . 1.01(4) no C25 H25 . . .99(4) no C26 H26 . . .98(4) no C27 H27 . . 1.01(4) no C34 H34 . . .97(3) no C36 H36 . . .98(4) no C38 H38 . . .95(3) no C40 H40A . . .95(4) no C40 H40B . . 1.07(4) no C40 H40C . . 1.01(4) no C42 H42A . . 1.02(5) no C42 H42B . . 1.05(5) no C42 H42C . . 1.04(5) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 21136152