5-Hydroxy-3-methyl-5-phenyl-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
Ganguly, Biplab; Foi, Ana; Doctorovich, Fabio; K. Dey, Benu; G. Roy, Tapashi; Acta Crystallographica Section E 67 (2011) o2777–; doi:10.1107/S1600536811036658

data_2231858
_publ_section_title
;
 5-Hydroxy-3-methyl-5-phenyl-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
;
_journal_coeditor_code           DS2131
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2777
_journal_paper_doi               10.1107/S1600536811036658
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C11 H13 N3 O1 S1'
_chemical_formula_moiety         'C11 H13 N3 O1 S1'
_chemical_formula_sum            'C11 H13 N3 O S'
_chemical_formula_weight         235.31
_chemical_name_systematic
;
5-Hydroxy-3-methyl-5-phenyl-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 111.978(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6955(6)
_cell_length_b                   7.6889(4)
_cell_length_c                   13.7588(10)
_cell_measurement_reflns_used    10287
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      73.7899
_cell_measurement_theta_min      3.4611
_cell_volume                     1147.35(13)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1999)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini E CCD'
_diffrn_measurement_method       '\w scans, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19392
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.3
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0808P)^2^+0.2816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                2161
_reflns_number_total             2326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ds2131.cif
_cod_data_source_block           I
_cod_original_cell_volume        1147.35(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C11 H13 N3 O1 S1'
_cod_database_code               2231858
_cod_database_fobs_code          2231858