4-{3-[Hydroxy(phenyl)methyl]-5-thioxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-yl}benzenesulfonamide
Akkurt, Mehmet; Çelik, Ísmail; Cihan, Gökçe; Çapan, Gültaze; Büyükgüngör, Orhan; Acta Crystallographica Section E 66 (2010) o974–o975; doi:10.1107/S1600536810011402

data_2225480
_publ_section_title
;
 4-{3-[Hydroxy(phenyl)methyl]-5-thioxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-yl}benzenesulfonamide
;
_journal_coeditor_code           BT5224
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o974
_journal_page_last               o975
_journal_paper_doi               10.1107/S1600536810011402
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H14 N4 O3 S2'
_chemical_formula_moiety         'C15 H14 N4 O3 S2'
_chemical_formula_sum            'C15 H14 N4 O3 S2'
_chemical_formula_weight         362.44
_chemical_name_systematic
;
4-{3-[Hydroxy(phenyl)methyl]-5-thioxo-4,5-dihydro-1<i>H</i>-1,2,4-
triazol-4-yl}benzenesulfonamide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2498(5)
_cell_length_b                   13.5167(7)
_cell_length_c                   14.2522(7)
_cell_measurement_reflns_used    14591
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      1.43
_cell_volume                     1589.26(15)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8693
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.477
_exptl_crystal_size_min          0.360
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.224
_refine_ls_abs_structure_details 'Flack (1983), 1538 Freidel pairs'
_refine_ls_abs_structure_Flack   0.14(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3666
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0413P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                3050
_reflns_number_total             3666
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5224.cif
_cod_data_source_block           I
_cod_database_code               2225480
_cod_database_fobs_code          2225480