1-[(4<i>S</i>)-4-Benzyl-2-thioxo-1,3-thiazolidin-3-yl]propan-1-one
Gade, Narendar Reddy; Manjula, Y.; Iqbal, Javed; Vishweshwar, Peddy; Acta Crystallographica Section E 65 (2009) o2159–; doi:10.1107/S1600536809030104

data_2223204
_publ_section_title
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 1-[(4<i>S</i>)-4-Benzyl-2-thioxo-1,3-thiazolidin-3-yl]propan-1-one
;
_journal_coeditor_code           TK2514
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2159
_journal_paper_doi               10.1107/S1600536809030104
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C13 H15 N O S2'
_chemical_formula_moiety         'C13 H15 N O S2'
_chemical_formula_sum            'C13 H15 N O S2'
_chemical_formula_weight         265.39
_chemical_name_systematic
;
1-[(4<i>S</i>)-4-Benzyl-2-thioxo-1,3-thiazolidin-3-yl]propan-1-one
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.537(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.850(6)
_cell_length_b                   7.189(5)
_cell_length_c                   10.595(7)
_cell_measurement_reflns_used    3674
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.3
_cell_volume                     670.9(8)
_computing_cell_refinement       'CrystalClear (Pflugrath, 1999)'
_computing_data_collection       'CrystalClear (Pflugrath, 1999)'
_computing_data_reduction
'CrystalStructure (Molecular Structure Corporation & Rigaku, 2006)'
_computing_molecular_graphics    'X-SEED (Barbour et al., 2001)'
_computing_publication_material
'CrystalStructure (Molecular Structure Corporation & Rigaku, 2006)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7301
_diffrn_reflns_theta_full        27.4
_diffrn_reflns_theta_max         27.4
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.35
_refine_ls_abs_structure_details 'Flack (1983), 1138 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.05(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.86
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2734
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max_lt       0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
10359.0000    14093.9000    3595.6900
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.048
_reflns_number_gt                2361
_reflns_number_total             2734
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            tk2514.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2223204
_cod_database_fobs_code          2223204