1-(1,3-Benzothiazol-2-yl)-4,5-dihydroxy-3-phenylimidazolidin-2-one
Olyaei, Abolfazl; Abbasi, Alireza; Ghandi, Mehdi; Salimi, Farshid; Eriksson, Lars; Acta Crystallographica Section E 62 (2006) o5326–o5327; doi:10.1107/S1600536806044205

data_2210851
_publ_section_title
;
 1-(1,3-Benzothiazol-2-yl)-4,5-dihydroxy-3-phenylimidazolidin-2-one
;
_journal_coeditor_code           AC2051
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5326
_journal_page_last               o5327
_journal_paper_doi               10.1107/S1600536806044205
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C16 H13 N3 O3 S'
_chemical_formula_moiety         'C16 H13 N3 O3 S'
_chemical_formula_sum            'C16 H13 N3 O3 S'
_chemical_formula_weight         327.35
_chemical_name_systematic
;
1-(1,3-Benzothiazol-2-yl)-4,5-dihydroxy-3-phenylimidazolidin-2-one
;
_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'
_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                 104.113(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6414(18)
_cell_length_b                   14.170(2)
_cell_length_c                   7.9521(10)
_cell_measurement_reflns_used    11002
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.1
_cell_volume                     1490.7(4)
_computing_cell_refinement       'IPDS Software'
_computing_data_collection       'IPDS Software (Stoe, 1997)'
_computing_data_reduction        'IPDS Software'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11002
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_correction_T_min  0.9611
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         2720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+0.07P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                2027
_reflns_number_total             2720
_reflns_threshold_expression     I>\2S(I)
_cod_data_source_file            ac2051.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210851
_cod_database_fobs_code          2210851