<i>N</i>-(4-Acetyl-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-yl)-<i>N</i>-methyl-2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)benzamide
Meneghetti, Fiorella; Maggio, Benedetta; Acta Crystallographica Section E 69 (2013) o1582–; doi:10.1107/S1600536813025683

data_2238624
_publ_section_title
;
 <i>N</i>-(4-Acetyl-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-yl)-<i>N</i>-methyl-2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)benzamide
;
_journal_coeditor_code           HB7092
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1582
_journal_paper_doi               10.1107/S1600536813025683
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C29 H25 N5 O3'
_chemical_formula_moiety         'C29 H25 N5 O3'
_chemical_formula_sum            'C29 H25 N5 O3'
_chemical_formula_weight         491.54
_chemical_name_systematic
<i>N</i>-(4-Acetyl-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-yl)-<i>N</i>-methyl-2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)benzamide
_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'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 106.27(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.617(4)
_cell_length_b                   20.438(5)
_cell_length_c                   15.038(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      9
_cell_volume                     2542.3(16)
_computing_cell_refinement       '<i>CAD-4 EXPRESS</i> (Enraf--Nonius, 1994)'
_computing_data_collection       '<i>CAD-4 EXPRESS</i> (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Enraf--Nonius TurboCAD-4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            5236
_diffrn_reflns_theta_full        24.9
_diffrn_reflns_theta_max         24.9
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        -3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.92
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.92
_refine_ls_R_factor_all          0.2675
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0352P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                1358
_reflns_number_total             4401
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7092.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238624