Crystal structure of (5<i>Z</i>)-5-(5-bromo-2-hydroxybenzylidene)-1,3-thiazolidine-2,4-dione
Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Younes, Sabry H. H.; Albayati, Mustafa R.; Acta Crystallographica Section E 71 (2015) o919–o920; doi:10.1107/S2056989015020654

data_2241296
_publ_section_title
;
 Crystal structure of
 (5<i>Z</i>)-5-(5-bromo-2-hydroxybenzylidene)-1,3-thiazolidine-2,4-dione
;
_journal_coeditor_code           HB7533
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o919
_journal_page_last               o920
_journal_paper_doi               10.1107/S2056989015020654
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C10 H6 Br N O3 S'
_chemical_formula_moiety         'C10 H6 Br N O3 S'
_chemical_formula_sum            'C10 H6 Br N O3 S'
_chemical_formula_weight         300.13
_chemical_name_systematic
;
(5<i>Z</i>)-5-(5-Bromo-2-hydroxybenzylidene)-1,3-thiazolidine-2,4-dione
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                68.119(2)
_cell_angle_beta                 86.0490(10)
_cell_angle_gamma                83.6580(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0680(7)
_cell_length_b                   7.6770(8)
_cell_length_c                   9.9977(10)
_cell_measurement_reflns_used    6176
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      28.9750
_cell_measurement_theta_min      2.8713
_cell_volume                     500.10(9)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2015)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2015)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2015) and <i>CELL_NOW</i> (Sheldrick,
2015)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25727
_diffrn_reflns_theta_full        28.500
_diffrn_reflns_theta_max         29.090
_diffrn_reflns_theta_min         2.196
_exptl_absorpt_coefficient_mu    4.306
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Sheldrick, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.773
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0497P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                2220
_reflns_number_total             2629
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7533sup1.cif
_cod_data_source_block           I
_cod_database_code               2241296
_cod_database_fobs_code          2241296
_shelx_estimated_absorpt_t_min   0.412
_shelx_estimated_absorpt_t_max   0.847
_shelx_hkl_checksum              76880
_shelx_res_checksum              24402