#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003666.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2003666 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 1429 _journal_page_last 1431 _publ_section_title ; 1-(2-Benzothiazolyl)-3-methoxycarbonylmethyl-2-thioxo-4-imidazolidinone, C~13~H~11~N~3~O~3~S~2~ ; _chemical_formula_moiety 'C13 H11 N3 O3 S2' _chemical_formula_sum 'C13 H11 N3 O3 S2' _chemical_formula_weight 321.37 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' 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' _cell_length_a 14.339(1) _cell_length_b 4.804(1) _cell_length_c 20.812(2) _cell_angle_alpha 90.00 _cell_angle_beta 101.48(1) _cell_angle_gamma 90.00 _cell_volume 1404.8(3) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.520 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 25 _cell_measurement_theta_max 31 _exptl_absorpt_coefficient_mu 0.336 _cell_measurement_temperature 293(2) _exptl_crystal_description rod _exptl_crystal_size_max 0.75 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.03 _exptl_crystal_colour colourless _chemical_compound_source ? _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \q/2\q _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 2553 _reflns_number_total 2474 _reflns_number_observed 1240 _reflns_observed_criterion I>2sigma(I) _diffrn_reflns_av_R_equivalents 0.0415 _diffrn_reflns_theta_max 25.01 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 0 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 'not significant' _refine_ls_structure_factor_coef F^2^ _refine_ls_R_factor_obs 0.0417 _refine_ls_wR_factor_obs 0.0905 _refine_ls_wR_factor_all 0.1249 _refine_ls_goodness_of_fit_obs 1.075 _refine_ls_goodness_of_fit_all 1.004 _refine_ls_number_reflns 2473 _refine_ls_number_parameters 200 _refine_ls_hydrogen_treatment noref _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + (0.0526P)^2^ + 0.3112P] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max 0.001 _refine_diff_density_max 0.28 _refine_diff_density_min -0.27 _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)' _refine_ls_extinction_coef 0.0002(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'S' 'S' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1100 0.124 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0080 0.006 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0040 0.003 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0020 0.002 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv S1 1 0.39160(7) 0.2147(2) 1.01990(5) 0.0432(3) S2 1 0.34586(8) -0.1533(3) 0.89750(5) 0.0521(4) O1 1 0.0599(2) -0.6364(7) 0.9406(2) 0.069(1) O2 1 0.0943(2) -0.1909(7) 0.7972(2) 0.069(1) N1 1 0.2556(2) 0.1236(7) 1.0840(2) 0.040(1) N2 1 0.2374(2) -0.1405(7) 0.98952(15) 0.040(1) N3 1 0.1893(2) -0.4384(7) 0.9097(2) 0.043(1) C1 1 0.3934(3) 0.3963(8) 1.0921(2) 0.038(1) C2 1 0.4581(3) 0.5981(9) 1.1214(2) 0.048(1) H2A 1 0.5088(3) 0.6519(9) 1.1024(2) 0.055(13) C3 1 0.4447(3) 0.7141(10) 1.1788(2) 0.055(1) H3A 1 0.4875(3) 0.8471(10) 1.1995(2) 0.0820(12) C4 1 0.3689(3) 0.6380(9) 1.2068(2) 0.053(1) H4A 1 0.3613(3) 0.7218(9) 1.2457(2) 0.058(13) C5 1 0.3045(3) 0.4407(9) 1.1782(2) 0.049(1) H5A 1 0.2541(3) 0.3884(9) 1.1975(2) 0.040(11) C6 1 0.3167(3) 0.3215(9) 1.1198(2) 0.039(1) C7 1 0.2878(3) 0.0565(8) 1.0322(2) 0.037(1) C8 1 0.1517(3) -0.2686(9) 1.0051(2) 0.045(1) H8A 1 0.1020(3) -0.1317(9) 1.0054(2) 0.070(15) H8B 1 0.1655(3) -0.3633(9) 1.0471(2) 0.059(13) C9 1 0.1245(3) -0.4708(10) 0.9495(2) 0.049(1) C10 1 0.2578(3) -0.2379(8) 0.9329(2) 0.038(1) C11 1 0.1830(3) -0.5794(9) 0.8477(2) 0.047(1) H11A 1 0.1479(3) -0.7518(9) 0.8483(2) 0.074(16) H11B 1 0.2465(3) -0.6257(9) 0.8417(2) 0.037(11) C12 1 0.1342(3) -0.4023(10) 0.7913(2) 0.043(1) O3 1 0.1416(2) -0.5169(7) 0.73558(14) 0.059(1) C13 1 0.0918(3) -0.3817(12) 0.6760(2) 0.070(2) H13A 1 0.1177(18) -0.4450(58) 0.6394(3) 0.120 H13B 1 0.0996(22) -0.1837(13) 0.6804(7) 0.120 H13C 1 0.0254(6) -0.4273(63) 0.6688(10) 0.120 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 S1 0.0422(6) -0.0035(6) 0.0106(5) 0.0421(7) 0.0002(6) 0.0459(6) S2 0.0520(7) 0.0027(6) 0.0161(5) 0.0549(8) -0.0005(6) 0.0519(7) O1 0.069(2) -0.030(2) 0.010(2) 0.069(2) -0.016(2) 0.068(2) O2 0.088(3) 0.025(2) 0.000(2) 0.044(2) -0.008(2) 0.070(2) N1 0.040(2) -0.002(2) 0.008(2) 0.038(2) -0.003(2) 0.042(2) N2 0.038(2) -0.004(2) 0.0050(15) 0.042(2) -0.004(2) 0.039(2) N3 0.051(2) -0.003(2) 0.003(2) 0.037(2) -0.006(2) 0.039(2) C1 0.039(2) 0.002(2) 0.002(2) 0.032(2) 0.003(2) 0.041(2) C2 0.045(3) -0.006(2) 0.001(2) 0.040(3) 0.004(2) 0.054(3) C3 0.058(3) -0.004(3) -0.007(2) 0.041(3) -0.005(3) 0.058(3) C4 0.067(3) 0.005(3) -0.001(2) 0.043(3) -0.009(2) 0.043(3) C5 0.055(3) -0.001(2) 0.011(2) 0.048(3) -0.001(2) 0.044(3) C6 0.040(2) 0.003(2) 0.001(2) 0.032(2) 0.005(2) 0.043(2) C7 0.035(2) 0.002(2) 0.000(2) 0.033(2) 0.004(2) 0.040(2) C8 0.043(2) -0.007(2) 0.008(2) 0.044(3) -0.004(2) 0.047(3) C9 0.052(3) -0.003(3) 0.000(2) 0.041(3) 0.001(2) 0.048(3) C10 0.043(2) 0.011(2) 0.002(2) 0.031(2) 0.004(2) 0.039(2) C11 0.060(3) 0.008(2) 0.003(2) 0.038(3) -0.004(2) 0.039(3) C12 0.042(3) 0.000(2) 0.006(2) 0.039(3) -0.004(2) 0.047(3) O3 0.065(2) 0.024(2) 0.0110(15) 0.069(2) -0.002(2) 0.043(2) C13 0.068(3) 0.004(3) 0.006(2) 0.092(4) 0.015(3) 0.046(3) _cod_database_code 2003666