#------------------------------------------------------------------------------ #$Date: 2015-04-02 12:22:18 +0100 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/38/2003806.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_2003806 loop_ _publ_author_name 'Teo, S.-B.' 'Okechuckwu, R. C.' 'Teoh, S.-G.' 'Fun, H.-K.' 'Chinnakali, K.' _publ_section_title ; 2-(4-Hydroxyphenyl)benzothiazole ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1629 _journal_page_last 1630 _journal_paper_doi 10.1107/S0108270195002071 _journal_volume 51 _journal_year 1995 _chemical_compound_source 'prepared in the laboratory' _chemical_formula_sum 'C13 H9 N O S' _chemical_formula_weight 227.3 _space_group_IT_number 61 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _atom_type_scat_source 'SHELXTL/PC (Sheldrick, 1990)' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 13.188(2) _cell_length_b 7.722(1) _cell_length_c 21.178(3) _cell_measurement_reflns_used 50 _cell_measurement_temperature 298 _cell_measurement_theta_max 17.5 _cell_measurement_theta_min 7.5 _cell_volume 2156.7(5) _diffrn_measurement_device 'Siemens P4' _diffrn_measurement_method 2\q/\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2373 _diffrn_reflns_theta_max 55.0 _diffrn_standards_decay_% 'not significant' _diffrn_standards_interval_count 100 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.274 _exptl_absorpt_correction_T_max 0.9856 _exptl_absorpt_correction_T_min 0.7973 _exptl_absorpt_correction_type 'empirical (Ugozzoli, 1987)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.400 _exptl_crystal_density_meas 1.391 _exptl_crystal_density_method flotation _exptl_crystal_description plate _exptl_crystal_size_max 0.8 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.27 _refine_diff_density_min -0.30 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.34 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 181 _refine_ls_number_reflns 1781 _refine_ls_R_factor_obs 0.0371 _refine_ls_shift/esd_max 0.009 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F)+0.0010F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.0573 _reflns_number_observed 1781 _reflns_number_total 2373 _reflns_observed_criterion F>4.0\s(F) _[local]_cod_data_source_file li1128.cif _[local]_cod_data_source_block li1128a _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0010F^2^]' 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^(F)+0.0010F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 2156.7(6) _cod_database_code 2003806 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,y,1/2-z x,1/2-y,1/2+z 1/2-x,1/2+y,z -x,-y,-z 1/2-x,-y,1/2+z -x,1/2+y,1/2-z 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv S .7175(1) .0365(1) .5606(1) .065(1) N .5365(1) .1280(2) .5925(1) .047(1) O .6428(1) -.2793(2) .8496(1) .068(1) C(1) .6231(1) -.0346(2) .6756(1) .048(1) C(2) .5358(1) -.0729(3) .7097(1) .050(1) C(3) .5404(1) -.1513(3) .7679(1) .051(1) C(4) .6332(1) -.1971(3) .7936(1) .052(1) C(5) .7212(1) -.1577(4) .7606(1) .071(1) C(6) .7155(1) -.0781(3) .7025(1) .068(1) C(7) .6161(1) .0479(2) .6136(1) .048(1) C(8) .6469(2) .1509(3) .5058(1) .055(1) C(9) .6736(2) .2054(3) .4455(1) .072(1) C(10) .6032(2) .2957(3) .4113(1) .070(1) C(11) .5073(2) .3296(3) .4352(1) .066(1) C(12) .4805(2) .2756(3) .4949(1) .058(1) C(13) .5510(1) .1868(2) .5307(1) .048(1) H(2) .4717(17) -.0496(29) .6933(9) .071(6) H(3) .4768(14) -.1780(27) .7938(9) .060(5) H(5) .7867(21) -.1894(41) .7831(14) .112(10) H(6) .7733(18) -.0599(34) .6823(11) .89(8) H(9) .7382(19) .1802(34) .4288(11) .86(8) H(10) .6188(17) .3361(32) .3740(13) .88(8) H(11) .4542(17) .3859(30) .4122(10) .72(6) H(12) .4157(17) .2991(27) .5106(10) .67(6) H(13) .5857(22) -.3057(37) .8686(14) .116(10) 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 C(7) S C(8) 89.60(10) yes C(2) C(1) C(6) 117.6(2) yes C(6) C(1) C(7) 122.0(2) yes C(2) C(3) C(4) 120.3(2) yes O C(4) C(5) 117.7(2) yes C(4) C(5) C(6) 120.1(2) yes S C(7) N 115.00(10) yes N C(7) C(1) 124.6(2) yes S C(8) C(13) 109.50(10) yes C(8) C(9) C(10) 118.0(2) yes C(10) C(11) C(12) 120.8(2) yes N C(13) C(8) 114.4(2) yes C(8) C(13) C(12) 119.9(2) yes C(7) N C(13) 111.50(10) yes C(2) C(1) C(7) 120.4(2) yes C(1) C(2) C(3) 121.5(2) yes O C(4) C(3) 123.3(2) yes C(3) C(4) C(5) 119.0(2) yes C(1) C(6) C(5) 121.6(2) yes S C(7) C(1) 120.30(10) yes S C(8) C(9) 129.4(2) yes C(9) C(8) C(13) 121.1(2) yes C(9) C(10) C(11) 121.4(2) yes C(11) C(12) C(13) 118.8(2) yes N C(13) C(12) 125.7(2) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag S C(7) 1.747(2) yes N C(7) 1.297(2) yes O C(4) 1.350(2) yes C(1) C(6) 1.386(3) yes C(2) C(3) 1.375(3) yes C(4) C(5) 1.389(3) yes C(8) C(9) 1.389(3) yes C(9) C(10) 1.369(3) yes C(11) C(12) 1.379(3) yes S C(8) 1.732(2) yes N C(13) 1.397(2) yes C(1) C(2) 1.391(2) yes C(1) C(7) 1.464(2) yes C(3) C(4) 1.385(2) yes C(5) C(6) 1.377(3) yes C(8) C(13) 1.399(3) yes C(10) C(11) 1.387(4) yes C(12) C(13) 1.382(3) yes