5-Methyl-1,3-diphenyl-N-(5-phenyl-1,3,4-thia-diazol-2-yl)-1H-pyrazole-4-carboxamide.
Chandra, ?; Mahesh, S. S.; Srikantamurthy, N.; Umesha, K. B.; Palani, K.; Mahendra, M.; Acta crystallographica. Section E, Structure reports online 69 (2013) o1736–; doi:10.1107/S1600536813028766

data_2311200
_publ_section_title
;
 5-Methyl-1,3-diphenyl-N-(5-phenyl-1,3,4-thia-diazol-2-yl)-1H-pyrazole-4-carboxamide.
;
_journal_coeditor_code           HB7148
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              o1736
_journal_paper_doi               10.1107/S1600536813028766
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C25 H19 N5 O S'
_chemical_formula_moiety         'C25 H19 N5 O S'
_chemical_formula_sum            'C25 H19 N5 O S'
_chemical_formula_weight         437.52
_chemical_name_systematic
5-Methyl-1,3-diphenyl-<i>N</i>-(5-phenyl-1,3,4-thiadiazol-2-yl)-1<i>H</i>-pyrazole-4-carboxamide
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                77.343(2)
_cell_angle_beta                 82.865(2)
_cell_angle_gamma                70.373(2)
_cell_formula_units_Z            4
_cell_length_a                   10.7039(14)
_cell_length_b                   12.9341(17)
_cell_length_c                   17.478(2)
_cell_measurement_reflns_used    7768
_cell_measurement_temperature    273
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.70
_cell_volume                     2220.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18748
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         7768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0689P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                5447
_reflns_number_total             7768
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7148sup1.cif
_cod_data_source_block           I
_cod_database_code               2311200