3-Methyl-1,5-diphenyl-4,5-dihydro-1H-pyrazole.
Manjula, M.; Jayaroopa, P.; Manjunath, B. C.; Ajay Kumar, K.; Lokanath, N. K.; Acta crystallographica. Section E, Structure reports online 69 (2013) o602–; doi:10.1107/S1600536813007575

data_2311625
_publ_section_title
;
 3-Methyl-1,5-diphenyl-4,5-dihydro-1H-pyrazole.
;
_journal_coeditor_code           HB7053
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              o602
_journal_paper_doi               10.1107/S1600536813007575
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C16 H16 N2'
_chemical_formula_moiety         'C16 H16 N2'
_chemical_formula_structural     'C16 H16 N2'
_chemical_formula_sum            'C16 H16 N2'
_chemical_formula_weight         236.31
_chemical_melting_point_gt       363
_chemical_melting_point_lt       365
_chemical_name_systematic
;
3-Methyl-1,5-diphenyl-4,5-dihydro-1<i>H</i>-pyrazole
;
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 132.207(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1224(17)
_cell_length_b                   7.8055(6)
_cell_length_c                   12.5057(13)
_cell_measurement_reflns_used    2973
_cell_measurement_temperature    301
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     1310.3(3)
_computing_cell_refinement       'CrysAlisPRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlisPRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      301
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11856
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.135
_refine_diff_density_min         -0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2973
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0373
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                2362
_reflns_number_total             2973
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7053sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2311625