#------------------------------------------------------------------------------ #$Date: 2014-10-26 01:29:03 +0300 (Sun, 26 Oct 2014) $ #$Revision: 125907 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/01/2240127.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_2240127 loop_ _publ_author_name 'Jeyaseelan, S.' 'Asha, K.V.' 'Venkateshappa, G.' 'Raghavendrakumar, P.' 'Palakshamurthy, B.S.' _publ_section_title ; Crystal structure of 1-tosyl-1,2,3,4-tetrahydroquinoline ; _journal_coeditor_code HB7292 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1176 _journal_paper_doi 10.1107/S1600536814022181 _journal_volume 70 _journal_year 2014 _chemical_formula_iupac 'C16 H17 N O2 S' _chemical_formula_moiety 'C16 H17 N O2 S' _chemical_formula_sum 'C16 H17 N O2 S' _chemical_formula_weight 287.37 _chemical_melting_point 402 _chemical_name_systematic ; 1-Tosyl-1,2,3,4-tetrahydroquinoline ; _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 SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 98.107(4) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.2176(7) _cell_length_b 8.0468(6) _cell_length_c 22.2439(18) _cell_measurement_reflns_used 2327 _cell_measurement_temperature 94(2) _cell_measurement_theta_max 25.0 _cell_measurement_theta_min 1.9 _cell_volume 1456.2(2) _computing_cell_refinement ; SAINT (Bruker, 2013) ; _computing_data_collection ; APEX2 (Bruker, 2013) ; _computing_data_reduction ; SAINT (Bruker, 2013) ; _computing_molecular_graphics ; ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae et al., 2008) ; _computing_publication_material ; SHELXL97 (Sheldrick, 2008) ; _computing_structure_refinement ; SHELXL97 (Sheldrick, 2008) ; _computing_structure_solution ; SHELXS97 (Sheldrick, 2008) ; _diffrn_ambient_temperature 94(2) _diffrn_detector_area_resol_mean 1.9 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker APEXII CCD ' _diffrn_measurement_method 'phi and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0463 _diffrn_reflns_av_sigmaI/netI 0.0215 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 20017 _diffrn_reflns_theta_full 24.98 _diffrn_reflns_theta_max 24.98 _diffrn_reflns_theta_min 1.85 _diffrn_standards_interval_count 22 _diffrn_standards_interval_time 22 _exptl_absorpt_coefficient_mu 0.223 _exptl_absorpt_correction_T_max 0.9610 _exptl_absorpt_correction_T_min 0.9485 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2013) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.311 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Prism _exptl_crystal_F_000 608 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.232 _refine_diff_density_min -0.365 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.094 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 182 _refine_ls_number_reflns 2568 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.094 _refine_ls_R_factor_all 0.0430 _refine_ls_R_factor_gt 0.0387 _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^)+(0.0362P)^2^+0.8395P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0983 _refine_ls_wR_factor_ref 0.1009 _reflns_number_gt 2327 _reflns_number_total 2568 _reflns_threshold_expression I>2\s(I) _iucr_refine_instructions_details ; TITL bsp2a_0m in P2(1)/n CELL 0.71073 8.2176 8.0468 22.2439 90.000 98.107 90.000 ZERR 4.00 0.0007 0.0006 0.0018 0.000 0.004 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H O N S UNIT 64 68 8 4 4 MERG 2 OMIT 0.00 50.00 FMAP 2 PLAN 20 SIZE 0.18 0.22 0.24 ACTA BOND $H HTAB C2 O2_$1 EQIV $1 x,y,z HTAB C9 O1_$2 EQIV $2 x,y,z HTAB C14 O2_$3 EQIV $3 x,+y-1,+z L.S. 14 TEMP -179.00 WGHT 0.036200 0.839500 FVAR 0.17639 MOLE 1 C1 1 0.548195 0.473639 0.171368 11.00000 0.03370 0.03886 = 0.03493 -0.00368 0.00378 -0.00509 C2 1 0.526121 0.639579 0.154799 11.00000 0.04589 0.04006 = 0.05274 -0.00198 0.00824 -0.00413 AFIX 43 H2 2 0.438574 0.701479 0.167481 11.00000 -1.20000 AFIX 0 C3 1 0.631208 0.713957 0.120026 11.00000 0.06053 0.04861 = 0.06074 0.00805 0.01021 -0.01237 AFIX 43 H3 2 0.614626 0.826513 0.107790 11.00000 -1.20000 AFIX 0 C4 1 0.760478 0.625283 0.102942 11.00000 0.05231 0.07523 = 0.05268 0.00446 0.01521 -0.02086 AFIX 43 H4 2 0.831885 0.675798 0.078236 11.00000 -1.20000 AFIX 0 C5 1 0.785929 0.463367 0.121745 11.00000 0.03670 0.06989 = 0.04703 -0.00983 0.00921 -0.00575 AFIX 43 H5 2 0.877157 0.404285 0.110564 11.00000 -1.20000 AFIX 0 C6 1 0.681850 0.383801 0.156657 11.00000 0.03412 0.04789 = 0.03726 -0.00608 0.00248 -0.00244 C7 1 0.723240 0.211014 0.180375 11.00000 0.04508 0.05452 = 0.06600 -0.00182 0.00703 0.01189 AFIX 23 H7A 2 0.745111 0.139761 0.146125 11.00000 -1.20000 H7B 2 0.825491 0.216131 0.209762 11.00000 -1.20000 AFIX 0 C8 1 0.590825 0.131335 0.210820 11.00000 0.04962 0.04577 = 0.06892 0.01386 0.00288 0.01116 AFIX 23 H8A 2 0.639399 0.042621 0.238556 11.00000 -1.20000 H8B 2 0.507948 0.079862 0.179757 11.00000 -1.20000 AFIX 0 C9 1 0.508479 0.258868 0.246365 11.00000 0.04955 0.05647 = 0.04571 0.01373 0.00743 0.00210 AFIX 23 H9A 2 0.420004 0.204332 0.265091 11.00000 -1.20000 H9B 2 0.589996 0.303320 0.279480 11.00000 -1.20000 AFIX 0 C10 1 0.222844 0.213156 0.128809 11.00000 0.03651 0.03501 = 0.03815 0.00145 0.00275 0.00105 C11 1 0.279432 0.230007 0.073394 11.00000 0.07041 0.04708 = 0.04440 0.00667 0.01181 -0.00386 AFIX 43 H11 2 0.320982 0.333326 0.061555 11.00000 -1.20000 AFIX 0 C12 1 0.274104 0.093569 0.035833 11.00000 0.09524 0.06750 = 0.03695 -0.00154 0.01383 0.00291 AFIX 43 H12 2 0.313123 0.103958 -0.002211 11.00000 -1.20000 AFIX 0 C13 1 0.213661 -0.058247 0.051789 11.00000 0.06971 0.04967 = 0.04979 -0.00924 -0.00564 0.00889 C14 1 0.157944 -0.071353 0.107029 11.00000 0.05951 0.03742 = 0.05783 0.00049 -0.00021 -0.00240 AFIX 43 H14 2 0.115610 -0.174460 0.118716 11.00000 -1.20000 AFIX 0 C15 1 0.162593 0.062965 0.145730 11.00000 0.04539 0.03900 = 0.04388 0.00285 0.00660 -0.00205 AFIX 43 H15 2 0.124418 0.052031 0.183909 11.00000 -1.20000 AFIX 0 C16 1 0.208951 -0.205743 0.009724 11.00000 0.12654 0.07158 = 0.07393 -0.02984 0.00077 0.00827 AFIX 137 H16A 2 0.215094 -0.308519 0.033574 11.00000 -1.50000 H16B 2 0.302478 -0.200380 -0.013102 11.00000 -1.50000 H16C 2 0.106223 -0.204152 -0.018629 11.00000 -1.50000 AFIX 0 O1 3 0.157752 0.338420 0.229459 11.00000 0.04785 0.06101 = 0.06119 -0.01278 0.02682 -0.00830 O2 3 0.196636 0.528073 0.145784 11.00000 0.03989 0.03518 = 0.08314 0.00502 0.00404 0.00657 N 4 0.438001 0.397483 0.207805 11.00000 0.03606 0.03793 = 0.04102 0.00072 0.00838 -0.00056 S 5 0.241384 0.381028 0.179875 11.00000 0.03316 0.03447 = 0.05155 -0.00349 0.01191 0.00026 HKLF 4 REM bsp2a_0m in P2(1)/n REM R1 = 0.0387 for 2327 Fo > 4sig(Fo) and 0.0430 for all 2568 data REM 182 parameters refined using 0 restraints END WGHT 0.0361 0.8397 REM Highest difference peak 0.232, deepest hole -0.365, 1-sigma level 0.042 Q1 1 0.2954 0.2073 0.1112 11.00000 0.05 0.23 Q2 1 0.3088 -0.2727 0.0197 11.00000 0.05 0.23 Q3 1 0.2398 0.2886 0.1503 11.00000 0.05 0.22 Q4 1 0.0848 -0.2898 0.0148 11.00000 0.05 0.19 Q5 1 0.3597 0.3811 0.1907 11.00000 0.05 0.19 Q6 1 0.2078 -0.1642 -0.0297 11.00000 0.05 0.18 Q7 1 0.2016 0.2330 0.1037 11.00000 0.05 0.16 Q8 1 0.4754 0.4225 0.1811 11.00000 0.05 0.16 Q9 1 0.2399 -0.0689 0.0895 11.00000 0.05 0.15 Q10 1 0.2595 0.1390 0.1449 11.00000 0.05 0.15 Q11 1 0.5826 0.4101 0.1481 11.00000 0.05 0.15 Q12 1 0.7605 0.4427 0.1548 11.00000 0.05 0.14 Q13 1 0.1260 0.3593 0.1944 11.00000 0.05 0.14 Q14 1 0.6901 0.4059 0.1264 11.00000 0.05 0.13 Q15 1 0.7046 0.3168 0.1707 11.00000 0.05 0.13 Q16 1 0.6453 0.4399 0.1789 11.00000 0.05 0.13 Q17 1 0.6094 0.6768 0.1494 11.00000 0.05 0.13 Q18 1 0.8218 0.1458 0.1690 11.00000 0.05 0.13 Q19 1 0.2781 0.0031 0.0471 11.00000 0.05 0.12 Q20 1 0.2119 0.1723 0.0483 11.00000 0.05 0.12 ; _[local]_cod_data_source_file hb7292sup1.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_database_code 2240127 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 _atom_site_symmetry_multiplicity C C1 0.5482(2) 0.4736(2) 0.17137(8) 0.0359(4) Uani d . 1 1 C C2 0.5261(3) 0.6396(2) 0.15480(9) 0.0461(5) Uani d . 1 1 H H2 0.4386 0.7015 0.1675 0.055 Uiso calc R 1 1 C C3 0.6312(3) 0.7140(3) 0.12003(10) 0.0565(6) Uani d . 1 1 H H3 0.6146 0.8265 0.1078 0.068 Uiso calc R 1 1 C C4 0.7605(3) 0.6253(3) 0.10294(10) 0.0593(6) Uani d . 1 1 H H4 0.8319 0.6758 0.0782 0.071 Uiso calc R 1 1 C C5 0.7859(2) 0.4634(3) 0.12175(9) 0.0509(5) Uani d . 1 1 H H5 0.8772 0.4043 0.1106 0.061 Uiso calc R 1 1 C C6 0.6818(2) 0.3838(2) 0.15666(8) 0.0400(4) Uani d . 1 1 C C7 0.7232(3) 0.2110(3) 0.18038(11) 0.0553(6) Uani d . 1 1 H H7A 0.7451 0.1398 0.1461 0.066 Uiso calc R 1 1 H H7B 0.8255 0.2161 0.2098 0.066 Uiso calc R 1 1 C C8 0.5908(3) 0.1313(3) 0.21082(11) 0.0553(6) Uani d . 1 1 H H8A 0.6394 0.0426 0.2386 0.066 Uiso calc R 1 1 H H8B 0.5079 0.0799 0.1798 0.066 Uiso calc R 1 1 C C9 0.5085(3) 0.2589(3) 0.24637(9) 0.0505(5) Uani d . 1 1 H H9A 0.4200 0.2043 0.2651 0.061 Uiso calc R 1 1 H H9B 0.5900 0.3033 0.2795 0.061 Uiso calc R 1 1 C C10 0.2228(2) 0.2132(2) 0.12881(8) 0.0368(4) Uani d . 1 1 C C11 0.2794(3) 0.2300(3) 0.07339(9) 0.0536(5) Uani d . 1 1 H H11 0.3210 0.3333 0.0616 0.064 Uiso calc R 1 1 C C12 0.2741(4) 0.0936(3) 0.03583(10) 0.0661(7) Uani d . 1 1 H H12 0.3131 0.1040 -0.0022 0.079 Uiso calc R 1 1 C C13 0.2137(3) -0.0582(3) 0.05179(10) 0.0577(6) Uani d . 1 1 C C14 0.1579(3) -0.0714(3) 0.10703(10) 0.0524(5) Uani d . 1 1 H H14 0.1156 -0.1745 0.1187 0.063 Uiso calc R 1 1 C C15 0.1626(2) 0.0630(2) 0.14573(9) 0.0427(4) Uani d . 1 1 H H15 0.1244 0.0520 0.1839 0.051 Uiso calc R 1 1 C C16 0.2090(4) -0.2057(4) 0.00972(13) 0.0920(10) Uani d . 1 1 H H16A 0.2151 -0.3085 0.0336 0.138 Uiso calc R 1 1 H H16B 0.3025 -0.2004 -0.0131 0.138 Uiso calc R 1 1 H H16C 0.1062 -0.2042 -0.0186 0.138 Uiso calc R 1 1 O O1 0.15775(18) 0.33842(19) 0.22946(7) 0.0548(4) Uani d . 1 1 O O2 0.19664(17) 0.52807(17) 0.14578(7) 0.0532(4) Uani d . 1 1 N N 0.43800(18) 0.39748(19) 0.20781(7) 0.0381(4) Uani d . 1 1 S S 0.24138(5) 0.38103(6) 0.17987(2) 0.03916(16) Uani d . 1 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 C1 0.0337(9) 0.0389(10) 0.0349(9) -0.0051(8) 0.0038(7) -0.0037(8) C2 0.0459(11) 0.0401(11) 0.0527(11) -0.0041(9) 0.0082(9) -0.0020(9) C3 0.0605(14) 0.0486(12) 0.0607(13) -0.0124(11) 0.0102(11) 0.0080(10) C4 0.0523(13) 0.0752(16) 0.0527(12) -0.0209(12) 0.0152(10) 0.0045(12) C5 0.0367(11) 0.0699(15) 0.0470(11) -0.0057(10) 0.0092(9) -0.0098(11) C6 0.0341(10) 0.0479(11) 0.0373(9) -0.0024(8) 0.0025(8) -0.0061(8) C7 0.0451(12) 0.0545(13) 0.0660(14) 0.0119(10) 0.0070(10) -0.0018(11) C8 0.0496(12) 0.0458(12) 0.0689(14) 0.0112(10) 0.0029(10) 0.0139(10) C9 0.0495(12) 0.0565(13) 0.0457(11) 0.0021(10) 0.0074(9) 0.0137(10) C10 0.0365(10) 0.0350(10) 0.0381(9) 0.0010(8) 0.0028(7) 0.0014(8) C11 0.0704(15) 0.0471(12) 0.0444(11) -0.0039(11) 0.0118(10) 0.0067(9) C12 0.0952(19) 0.0675(16) 0.0370(11) 0.0029(14) 0.0138(12) -0.0015(11) C13 0.0697(15) 0.0497(13) 0.0498(12) 0.0089(11) -0.0056(11) -0.0092(10) C14 0.0595(13) 0.0374(11) 0.0578(13) -0.0024(10) -0.0002(10) 0.0005(9) C15 0.0454(11) 0.0390(10) 0.0439(10) -0.0020(8) 0.0066(9) 0.0028(8) C16 0.127(3) 0.0716(19) 0.0739(18) 0.0083(18) 0.0008(18) -0.0298(15) O1 0.0478(8) 0.0610(9) 0.0612(9) -0.0083(7) 0.0268(7) -0.0128(7) O2 0.0399(8) 0.0352(7) 0.0831(11) 0.0066(6) 0.0040(7) 0.0050(7) N 0.0361(8) 0.0379(8) 0.0410(8) -0.0006(7) 0.0084(7) 0.0007(7) S 0.0332(3) 0.0345(3) 0.0516(3) 0.00026(18) 0.0119(2) -0.0035(2) 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' 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' S S 0.1246 0.1234 '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_site_symmetry_1 _geom_angle C2 C1 C6 . 120.95(17) C2 C1 N . 119.39(17) C6 C1 N . 119.52(17) C3 C2 C1 . 119.9(2) C3 C2 H2 . 120.1 C1 C2 H2 . 120.1 C2 C3 C4 . 120.0(2) C2 C3 H3 . 120.0 C4 C3 H3 . 120.0 C5 C4 C3 . 119.8(2) C5 C4 H4 . 120.1 C3 C4 H4 . 120.1 C4 C5 C6 . 121.8(2) C4 C5 H5 . 119.1 C6 C5 H5 . 119.1 C5 C6 C1 . 117.40(19) C5 C6 C7 . 119.59(18) C1 C6 C7 . 122.88(17) C8 C7 C6 . 114.12(17) C8 C7 H7A . 108.7 C6 C7 H7A . 108.7 C8 C7 H7B . 108.7 C6 C7 H7B . 108.7 H7A C7 H7B . 107.6 C7 C8 C9 . 110.59(19) C7 C8 H8A . 109.5 C9 C8 H8A . 109.5 C7 C8 H8B . 109.5 C9 C8 H8B . 109.5 H8A C8 H8B . 108.1 N C9 C8 . 112.16(16) N C9 H9A . 109.2 C8 C9 H9A . 109.2 N C9 H9B . 109.2 C8 C9 H9B . 109.2 H9A C9 H9B . 107.9 C15 C10 C11 . 120.52(18) C15 C10 S . 119.94(14) C11 C10 S . 119.40(15) C12 C11 C10 . 118.5(2) C12 C11 H11 . 120.8 C10 C11 H11 . 120.8 C11 C12 C13 . 122.0(2) C11 C12 H12 . 119.0 C13 C12 H12 . 119.0 C14 C13 C12 . 118.3(2) C14 C13 C16 . 120.8(2) C12 C13 C16 . 120.9(2) C13 C14 C15 . 121.0(2) C13 C14 H14 . 119.5 C15 C14 H14 . 119.5 C10 C15 C14 . 119.75(19) C10 C15 H15 . 120.1 C14 C15 H15 . 120.1 C13 C16 H16A . 109.5 C13 C16 H16B . 109.5 H16A C16 H16B . 109.5 C13 C16 H16C . 109.5 H16A C16 H16C . 109.5 H16B C16 H16C . 109.5 C1 N C9 . 115.09(15) C1 N S . 118.90(12) C9 N S . 116.17(13) O1 S O2 1 119.76(9) O1 S N 1 106.36(9) O2 S N 1 107.38(8) O1 S C10 1 107.98(9) O2 S C10 1 107.57(9) N S C10 . 107.19(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance C1 C2 . 1.390(3) C1 C6 . 1.392(3) C1 N . 1.435(2) C2 C3 . 1.375(3) C2 H2 . 0.9500 C3 C4 . 1.377(3) C3 H3 . 0.9500 C4 C5 . 1.375(3) C4 H4 . 0.9500 C5 C6 . 1.390(3) C5 H5 . 0.9500 C6 C7 . 1.509(3) C7 C8 . 1.504(3) C7 H7A . 0.9900 C7 H7B . 0.9900 C8 C9 . 1.512(3) C8 H8A . 0.9900 C8 H8B . 0.9900 C9 N . 1.475(2) C9 H9A . 0.9900 C9 H9B . 0.9900 C10 C15 . 1.378(3) C10 C11 . 1.384(3) C10 S . 1.7577(19) C11 C12 . 1.377(3) C11 H11 . 0.9500 C12 C13 . 1.384(3) C12 H12 . 0.9500 C13 C14 . 1.374(3) C13 C16 . 1.508(3) C14 C15 . 1.379(3) C14 H14 . 0.9500 C15 H15 . 0.9500 C16 H16A . 0.9800 C16 H16B . 0.9800 C16 H16C . 0.9800 O1 S . 1.4213(14) O2 S . 1.4254(14) N S . 1.6526(16) S O1 1 1.4213(14) S O2 1 1.4254(14) 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 C14 H14 O2 1_545 0.95 2.53 3.340(2) 143 _cod_database_fobs_code 2240127