5-Methyl-4-(3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one
Ghandour, Ismail; Mague, Joel T.; Bouayad, Abdelouahed; Chakroune, Said; Essassi, El Mokhtar; Kandri Rodi, Youssef; IUCrData 2 (2017) x170853–; doi:10.1107/S2414314617008537

data_1546684
_publ_section_title
;
 5-Methyl-4-(3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one
;
_journal_coeditor_code           SJ4116
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x170853
_journal_paper_doi               10.1107/S2414314617008537
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C20 H18 N4 O'
_chemical_formula_moiety         'C20 H18 N4 O'
_chemical_formula_sum            'C20 H18 N4 O'
_chemical_formula_weight         330.38
_chemical_name_systematic
5-Methyl-4-(3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.393(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2838(13)
_cell_length_b                   7.7956(6)
_cell_length_c                   11.8081(8)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.6773
_cell_measurement_theta_min      2.4569
_cell_volume                     1655.4(2)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12696
_diffrn_reflns_theta_full        69.000
_diffrn_reflns_theta_max         74.669
_diffrn_reflns_theta_min         4.918
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.183
_refine_ls_extinction_coef       0.0106(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+0.5397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                3049
_reflns_number_total             3308
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4116sup1.cif
_cod_data_source_block           I
_cod_database_code               1546684
_cod_database_fobs_code          1546684
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.938
_shelx_hkl_checksum              21279
_shelx_res_checksum              35783