#------------------------------------------------------------------------------ #$Date: 2017-10-13 01:48:21 +0100 (Fri, 13 Oct 2017) $ #$Revision: 201957 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/21/2012104.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_2012104 loop_ _publ_author_name 'Banerjee, Surajit' 'Mukherjee, Alok K.' 'Mukhopadhyay, Rupa' 'Kundu, Nitya G.' 'Welch, Alan J.' _publ_section_title ; A series of three (E)-2-alkylidene-1,4-di-p-tosyl-1,2,3,4-tetrahydroquinoxaline compounds ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 861 _journal_page_last 864 _journal_paper_doi 10.1107/S0108270101006588 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'C30 H28 N2 O4 S2' _chemical_formula_sum 'C30 H28 N2 O4 S2' _chemical_formula_weight 544.66 _chemical_melting_point 428.0(10) _chemical_name_common 2-[(4-methylphenyl)methylidene]-1,4-di-p-tosyl-1,2,3,4-tetrahydroquinoxaline _chemical_name_systematic ; 2-[(4-methylphenyl)methylidene]-1,4-di-p-tosyl-1,2,3,4-tetrahydroquinoxaline ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 100.54(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 10.559(4) _cell_length_b 11.658(4) _cell_length_c 23.169(7) _cell_measurement_reflns_used 37 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 16.32 _cell_measurement_theta_min 1.88 _cell_volume 2803.9(17) _computing_cell_refinement XSCANS _computing_data_collection 'XSCANS (Siemens, 1995)' _computing_data_reduction XSCANS _computing_molecular_graphics 'ZORTEP (Zsolnai, 1995)' _computing_publication_material 'SHELXL97 and PARST 95 (Nardelli, 1995)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'MULTAN 88 (Debaerdemaeker et al., 1988)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .995 _diffrn_measured_fraction_theta_max .995 _diffrn_measurement_device_type 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .0265 _diffrn_reflns_av_sigmaI/netI .0352 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 6386 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 1.96 _diffrn_standards_decay_% <2 _diffrn_standards_interval_count 97 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu .228 _exptl_absorpt_correction_T_max .896 _exptl_absorpt_correction_T_min .866 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.290 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1144 _exptl_crystal_size_max .64 _exptl_crystal_size_mid .52 _exptl_crystal_size_min .48 _refine_diff_density_max .211 _refine_diff_density_min -.306 _refine_ls_extinction_coef none _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 346 _refine_ls_number_reflns 4923 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.027 _refine_ls_R_factor_all .0669 _refine_ls_R_factor_gt .0459 _refine_ls_shift/su_max .003 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+0.6663P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .1304 _reflns_number_gt 3664 _reflns_number_total 4923 _reflns_threshold_expression I>2\s(I) _cod_data_source_file sk1466.cif _cod_data_source_block II _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value '428(1) K' was changed to '428.0(10)' - the value should be numeric and without a unit designator. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_chemical_melting_point' value '428(1) K' was changed to '428.0(10)' - the value should be numeric and without a unit designator. 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 'none' 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_sg_symbol_H-M 'P 21/c' _cod_database_code 2012104 _cod_database_fobs_code 2012104 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _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 _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol S1 .30086(6) .25747(5) .15874(4) .0788(2) Uani d . 1 . . S N1 .14136(17) .23239(15) .15816(9) .0638(5) Uani d . 1 . . N O1 .30516(18) .33353(16) .11065(12) .1101(8) Uani d . 1 . . O O2 .35635(19) .2907(2) .21676(11) .1189(9) Uani d . 1 . . O S2 -.18201(5) .01590(5) .11171(3) .06174(19) Uani d . 1 . . S N2 -.02264(16) .03468(14) .13007(8) .0548(4) Uani d . 1 . . N O3 -.21918(16) -.05499(16) .15587(9) .0875(6) Uani d . 1 . . O O4 -.20392(16) -.02169(14) .05199(8) .0783(5) Uani d . 1 . . O C1 .1090(2) .1597(2) .20364(10) .0628(6) Uani d . 1 . . C C2 .1501(3) .1889(3) .26257(13) .0868(9) Uani d . 1 . . C H2 .1956 .2566 .2722 .104 Uiso calc R 1 . . H C3 .1239(3) .1186(4) .30619(14) .1105(12) Uani d . 1 . . C H3 .1504 .1396 .3453 .133 Uiso calc R 1 . . H C4 .0584(3) .0169(4) .29266(14) .1076(11) Uani d . 1 . . C H4 .0454 -.0325 .3225 .129 Uiso calc R 1 . . H C5 .0122(3) -.0115(3) .23484(12) .0822(8) Uani d . 1 . . C H5 -.0328 -.0797 .2259 .099 Uiso calc R 1 . . H C6 .0326(2) .0615(2) .18956(10) .0593(5) Uani d . 1 . . C C7 .0387(2) .09056(17) .08535(10) .0561(5) Uani d . 1 . . C H7A -.0179 .0853 .0474 .067 Uiso calc R 1 . . H H7B .1183 .0510 .0827 .067 Uiso calc R 1 . . H C8 .06717(19) .21462(17) .10031(10) .0557(5) Uani d . 1 . . C C9 .0305(2) .30615(18) .06680(11) .0638(6) Uani d . 1 . . C H9 .0497 .3769 .0848 .077 Uiso calc R 1 . . H C10 -.0360(2) .31014(18) .00546(11) .0622(6) Uani d . 1 . . C C11 -.0157(3) .2325(2) -.03727(12) .0813(8) Uani d . 1 . . C H11 .0436 .1735 -.0274 .098 Uiso calc R 1 . . H C12 -.0820(4) .2414(3) -.09396(13) .0945(9) Uani d . 1 . . C H12 -.0670 .1878 -.1217 .113 Uiso calc R 1 . . H C13 -.1707(3) .3282(3) -.11085(12) .0834(8) Uani d . 1 . . C C14 -.1890(3) .4070(2) -.06887(13) .0768(7) Uani d . 1 . . C H14 -.2474 .4666 -.0791 .092 Uiso calc R 1 . . H C15 -.1227(2) .39927(19) -.01235(12) .0686(6) Uani d . 1 . . C H15 -.1357 .4547 .0148 .082 Uiso calc R 1 . . H C16 -.2420(4) .3373(4) -.17354(13) .1192(12) Uani d . 1 . . C H16A -.1909 .3037 -.1994 .179 Uiso calc R 1 . . H H16B -.2577 .4165 -.1836 .179 Uiso calc R 1 . . H H16C -.3226 .2973 -.1774 .179 Uiso calc R 1 . . H C17 .36745(19) .12593(19) .14356(10) .0576(5) Uani d . 1 . . C C18 .4110(2) .0497(2) .18827(11) .0711(6) Uani d . 1 . . C H18 .4082 .0689 .2270 .085 Uiso calc R 1 . . H C19 .4583(3) -.0543(2) .17511(13) .0787(7) Uani d . 1 . . C H19 .4873 -.1056 .2054 .094 Uiso calc R 1 . . H C20 .4644(2) -.0855(2) .11845(13) .0708(7) Uani d . 1 . . C C21 .4215(2) -.0086(2) .07457(12) .0749(7) Uani d . 1 . . C H21 .4251 -.0280 .0360 .090 Uiso calc R 1 . . H C22 .3731(2) .0970(2) .08624(11) .0686(6) Uani d . 1 . . C H22 .3446 .1483 .0559 .082 Uiso calc R 1 . . H C23 .5167(3) -.2009(3) .10473(18) .1132(12) Uani d . 1 . . C H23A .5571 -.2373 .1406 .170 Uiso calc R 1 . . H H23B .5789 -.1906 .0797 .170 Uiso calc R 1 . . H H23C .4475 -.2481 .0852 .170 Uiso calc R 1 . . H C24 -.25481(19) .15097(19) .11401(10) .0572(5) Uani d . 1 . . C C25 -.2946(2) .2117(2) .06328(11) .0696(6) Uani d . 1 . . C H25 -.2838 .1819 .0273 .084 Uiso calc R 1 . . H C26 -.3511(2) .3180(2) .06639(14) .0798(7) Uani d . 1 . . C H26 -.3788 .3589 .0319 .096 Uiso calc R 1 . . H C27 -.3675(2) .3649(2) .11888(16) .0812(8) Uani d . 1 . . C C28 -.3270(3) .3020(3) .16894(15) .0987(10) Uani d . 1 . . C H28 -.3367 .3323 .2050 .118 Uiso calc R 1 . . H C29 -.2722(3) .1950(3) .16707(12) .0840(8) Uani d . 1 . . C H29 -.2473 .1530 .2014 .101 Uiso calc R 1 . . H C30 -.4278(3) .4826(2) .1217(2) .1225(14) Uani d . 1 . . C H30A -.4716 .5044 .0832 .184 Uiso calc R 1 . . H H30B -.3617 .5376 .1357 .184 Uiso calc R 1 . . H H30C -.4883 .4802 .1480 .184 Uiso calc R 1 . . H 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 S1 .0496(3) .0506(3) .1297(6) -.0030(3) -.0005(3) -.0133(4) N1 .0488(10) .0500(10) .0879(13) .0041(8) .0004(9) -.0115(10) O1 .0652(11) .0557(10) .208(2) -.0022(8) .0202(13) .0383(13) O2 .0637(11) .1138(16) .167(2) -.0072(11) -.0120(12) -.0788(16) S2 .0455(3) .0496(3) .0859(4) -.0014(2) .0009(3) .0042(3) N2 .0453(9) .0484(9) .0682(11) .0009(7) .0037(8) .0032(8) O3 .0571(10) .0759(11) .1266(15) -.0089(8) .0090(10) .0376(11) O4 .0651(10) .0660(10) .0942(12) .0022(8) -.0107(9) -.0255(9) C1 .0485(12) .0615(13) .0738(15) .0158(10) -.0007(10) -.0098(12) C2 .0697(16) .097(2) .0852(19) .0249(15) -.0079(14) -.0256(17) C3 .094(2) .161(4) .0707(19) .041(2) -.0014(17) -.011(2) C4 .087(2) .158(4) .077(2) .022(2) .0107(16) .024(2) C5 .0634(15) .099(2) .0811(18) .0086(14) .0062(13) .0202(16) C6 .0448(11) .0621(13) .0689(14) .0130(10) .0053(10) .0018(11) C7 .0511(11) .0451(11) .0709(13) .0002(9) .0081(10) -.0016(10) C8 .0457(11) .0456(11) .0746(14) .0012(9) .0082(10) -.0034(10) C9 .0569(13) .0430(11) .0928(17) .0030(10) .0173(12) .0004(11) C10 .0630(13) .0457(11) .0811(15) .0022(10) .0216(12) .0091(11) C11 .103(2) .0639(15) .0847(18) .0247(14) .0369(16) .0159(14) C12 .136(3) .0761(18) .0794(19) .0126(18) .0405(18) .0097(15) C13 .096(2) .0749(17) .0808(17) -.0080(15) .0207(15) .0211(15) C14 .0700(15) .0600(15) .100(2) .0043(12) .0138(14) .0225(14) C15 .0670(14) .0452(12) .0950(18) .0015(11) .0187(13) .0066(12) C16 .135(3) .134(3) .084(2) -.016(2) .008(2) .026(2) C17 .0415(11) .0552(12) .0718(14) -.0002(9) -.0013(10) .0017(11) C18 .0680(15) .0767(16) .0631(14) .0133(13) -.0022(11) .0047(12) C19 .0709(16) .0693(16) .0904(19) .0158(13) .0003(13) .0224(14) C20 .0464(12) .0608(14) .104(2) -.0007(11) .0095(12) -.0074(14) C21 .0590(14) .0906(19) .0753(16) .0020(13) .0126(12) -.0143(15) C22 .0563(13) .0786(16) .0684(15) .0013(12) .0046(11) .0167(13) C23 .0759(18) .0706(18) .192(4) .0041(15) .022(2) -.032(2) C24 .0405(11) .0578(12) .0713(14) .0021(9) .0053(10) .0020(11) C25 .0626(14) .0661(14) .0788(16) .0094(12) .0092(12) .0049(13) C26 .0631(15) .0665(16) .108(2) .0090(12) .0105(14) .0177(15) C27 .0462(13) .0610(15) .136(3) .0024(11) .0147(14) -.0119(17) C28 .088(2) .103(2) .105(2) .0233(18) .0190(17) -.0307(19) C29 .0805(18) .098(2) .0742(17) .0228(16) .0149(13) -.0001(15) C30 .0707(18) .0667(17) .227(4) .0082(15) .018(2) -.027(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S .1246 .1234 '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 O2 S1 O1 120.14(15) yes O2 S1 N1 106.87(13) yes O1 S1 N1 105.77(11) yes O2 S1 C17 108.57(12) no O1 S1 C17 108.38(13) no N1 S1 C17 106.30(9) yes C8 N1 C1 115.81(18) yes C8 N1 S1 113.60(16) yes C1 N1 S1 117.41(14) yes O3 S2 O4 120.01(12) yes O3 S2 N2 106.84(10) yes O4 S2 N2 105.28(10) yes O3 S2 C24 108.57(12) no O4 S2 C24 108.05(11) no N2 S2 C24 107.47(9) yes C6 N2 C7 115.32(17) yes C6 N2 S2 119.20(14) yes C7 N2 S2 115.54(14) yes C2 C1 C6 119.2(3) no C2 C1 N1 120.0(2) no C6 C1 N1 120.8(2) no C3 C2 C1 120.5(3) no C3 C2 H2 119.7 no C1 C2 H2 119.7 no C2 C3 C4 120.5(3) no C2 C3 H3 119.8 no C4 C3 H3 119.8 no C3 C4 C5 120.1(3) no C3 C4 H4 120.0 no C5 C4 H4 120.0 no C4 C5 C6 120.5(3) no C4 C5 H5 119.8 no C6 C5 H5 119.8 no C5 C6 C1 118.9(2) no C5 C6 N2 119.9(2) no C1 C6 N2 121.2(2) no N2 C7 C8 111.01(18) no N2 C7 H7A 109.4 no C8 C7 H7A 109.4 no N2 C7 H7B 109.4 no C8 C7 H7B 109.4 no H7A C7 H7B 108.0 no C9 C8 N1 118.5(2) no C9 C8 C7 127.6(2) no N1 C8 C7 113.88(18) no C8 C9 C10 128.7(2) no C8 C9 H9 115.6 no C10 C9 H9 115.6 no C11 C10 C15 117.0(2) no C11 C10 C9 124.2(2) no C15 C10 C9 118.8(2) no C12 C11 C10 121.0(3) no C12 C11 H11 119.5 no C10 C11 H11 119.5 no C11 C12 C13 121.6(3) no C11 C12 H12 119.2 no C13 C12 H12 119.2 no C14 C13 C12 117.6(3) no C14 C13 C16 121.5(3) no C12 C13 C16 121.0(3) no C15 C14 C13 121.2(2) no C15 C14 H14 119.4 no C13 C14 H14 119.4 no C14 C15 C10 121.6(2) no C14 C15 H15 119.2 no C10 C15 H15 119.2 no C13 C16 H16A 109.5 no C13 C16 H16B 109.5 no H16A C16 H16B 109.5 no C13 C16 H16C 109.5 no H16A C16 H16C 109.5 no H16B C16 H16C 109.5 no C18 C17 C22 119.9(2) no C18 C17 S1 120.32(19) no C22 C17 S1 119.78(18) no C19 C18 C17 119.3(2) no C19 C18 H18 120.4 no C17 C18 H18 120.4 no C18 C19 C20 122.0(2) no C18 C19 H19 119.0 no C20 C19 H19 119.0 no C21 C20 C19 117.9(2) no C21 C20 C23 120.8(3) no C19 C20 C23 121.3(3) no C20 C21 C22 121.6(2) no C20 C21 H21 119.2 no C22 C21 H21 119.2 no C21 C22 C17 119.3(2) no C21 C22 H22 120.4 no C17 C22 H22 120.4 no C20 C23 H23A 109.5 no C20 C23 H23B 109.5 no H23A C23 H23B 109.5 no C20 C23 H23C 109.5 no H23A C23 H23C 109.5 no H23B C23 H23C 109.5 no C25 C24 C29 120.2(2) no C25 C24 S2 120.27(18) no C29 C24 S2 119.50(19) no C24 C25 C26 119.1(3) no C24 C25 H25 120.5 no C26 C25 H25 120.5 no C27 C26 C25 121.9(3) no C27 C26 H26 119.1 no C25 C26 H26 119.1 no C26 C27 C28 117.7(2) no C26 C27 C30 121.3(3) no C28 C27 C30 121.0(3) no C27 C28 C29 121.6(3) no C27 C28 H28 119.2 no C29 C28 H28 119.2 no C24 C29 C28 119.4(3) no C24 C29 H29 120.3 no C28 C29 H29 120.3 no C27 C30 H30A 109.5 no C27 C30 H30B 109.5 no H30A C30 H30B 109.5 no C27 C30 H30C 109.5 no H30A C30 H30C 109.5 no H30B C30 H30C 109.5 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 O2 . 1.419(2) yes S1 O1 . 1.431(2) yes S1 N1 . 1.707(2) yes S1 C17 . 1.749(2) yes N1 C8 . 1.439(3) yes N1 C1 . 1.441(3) no S2 O3 . 1.4250(18) yes S2 O4 . 1.4293(18) yes S2 N2 . 1.6729(18) yes S2 C24 . 1.757(2) yes N2 C6 . 1.430(3) no N2 C7 . 1.471(3) yes C1 C2 . 1.397(4) no C1 C6 . 1.405(3) no C2 C3 . 1.368(5) no C2 H2 . .9300 no C3 C4 . 1.379(5) no C3 H3 . .9300 no C4 C5 . 1.380(4) no C4 H4 . .9300 no C5 C6 . 1.398(3) no C5 H5 . .9300 no C7 C8 . 1.505(3) yes C7 H7A . .9700 no C7 H7B . .9700 no C8 C9 . 1.335(3) yes C9 C10 . 1.466(3) no C9 H9 . .9300 no C10 C11 . 1.387(3) no C10 C15 . 1.396(3) no C11 C12 . 1.374(4) no C11 H11 . .9300 no C12 C13 . 1.386(4) no C12 H12 . .9300 no C13 C14 . 1.378(4) no C13 C16 . 1.512(4) no C14 C15 . 1.370(4) no C14 H14 . .9300 no C15 H15 . .9300 no C16 H16A . .9600 no C16 H16B . .9600 no C16 H16C . .9600 no C17 C18 . 1.378(3) no C17 C22 . 1.382(3) no C18 C19 . 1.368(4) no C18 H18 . .9300 no C19 C20 . 1.375(4) no C19 H19 . .9300 no C20 C21 . 1.370(4) no C20 C23 . 1.510(4) no C21 C22 . 1.378(4) no C21 H21 . .9300 no C22 H22 . .9300 no C23 H23A . .9600 no C23 H23B . .9600 no C23 H23C . .9600 no C24 C25 . 1.371(3) no C24 C29 . 1.375(3) no C25 C26 . 1.383(4) no C25 H25 . .9300 no C26 C27 . 1.373(4) no C26 H26 . .9300 no C27 C28 . 1.373(4) no C27 C30 . 1.519(4) no C28 C29 . 1.378(4) no C28 H28 . .9300 no C29 H29 . .9300 no C30 H30A . .9600 no C30 H30B . .9600 no C30 H30C . .9600 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C30 H30C O1 1_455 .96 2.78 3.282(4) 113.3 yes C23 H23B O3 1_655 .96 2.96 3.296(4) 101.7 yes C14 H14 O1 3_565 .93 2.49 3.340(3) 153.0 yes C21 H21 O4 3_555 .93 2.86 3.397(3) 117.6 yes C19 H19 O2 2_645 .93 2.52 3.402(4) 158.5 yes C11 H11 O4 3_555 .93 2.58 3.438(4) 153.1 yes 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 N1 C8 C9 C10 174.7(2) yes N2 C7 C8 N1 53.9(2) yes N1 S1 C17 C18 -86.3(2) yes N2 S2 C24 C25 99.5(2) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 21182085