3-Methyl-5-oxo-4-(2-phenylhydrazinylidene)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
Fun, Hoong-Kun; Asik, Safra Izuani Jama; Razak, Ibrahim Abdul; Shetty, Shobhitha; Kalluraya, Balakrishna; Acta Crystallographica Section E 67 (2011) o928–; doi:10.1107/S1600536811009779

data_2229842
_publ_section_title
;
 3-Methyl-5-oxo-4-(2-phenylhydrazinylidene)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
;
_journal_coeditor_code           SJ5118
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o928
_journal_paper_doi               10.1107/S1600536811009779
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C11 H11 N5 O S'
_chemical_formula_moiety         'C11 H11 N5 O S'
_chemical_formula_sum            'C11 H11 N5 O S'
_chemical_formula_weight         261.31
_chemical_name_systematic
;
3-Methyl-5-oxo-4-(2-phenylhydrazinylidene)-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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.0580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.73880(10)
_cell_length_b                   16.1103(3)
_cell_length_c                   11.3575(2)
_cell_measurement_reflns_used    5770
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.93
_cell_measurement_theta_min      2.45
_cell_volume                     1213.00(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16258
_diffrn_reflns_theta_full        32.59
_diffrn_reflns_theta_max         32.59
_diffrn_reflns_theta_min         2.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  0.9669
_exptl_absorpt_correction_T_min  0.8739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         4393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0587P)^2^+0.2537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                3037
_reflns_number_total             4393
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5118.cif
_cod_data_source_block           I
_cod_original_cell_volume        1213.00(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229842
_cod_database_fobs_code          2229842