<i>N</i>-(2-Bromo-4-methylphenyl)-2-(5-methyl-2-phenylpyrazolo[1,5-<i>a</i>]pyrimidin-7-yl)acetamide
Bassoude, Ibtissam; Berteina-Raboin, Sabine; Essassi, El Mokhtar; Guillaumet, Gérald; El Ammari, Lahcen; Acta Crystallographica Section E 69 (2013) o829–; doi:10.1107/S1600536813011811

data_2238012
_publ_section_title
;
 <i>N</i>-(2-Bromo-4-methylphenyl)-2-(5-methyl-2-phenylpyrazolo[1,5-<i>a</i>]pyrimidin-7-yl)acetamide
;
_journal_coeditor_code           RZ5060
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o829
_journal_paper_doi               10.1107/S1600536813011811
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C22 H19 Br N4 O'
_chemical_formula_moiety         'C22 H19 Br N4 O'
_chemical_formula_sum            'C22 H19 Br N4 O'
_chemical_formula_weight         435.32
_chemical_name_systematic
<i>N</i>-(2-Bromo-4-methylphenyl)-2-(5-methyl-2-phenylpyrazolo[1,5-<i>a</i>]pyrimidin-7-yl)acetamide
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.942(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8102(6)
_cell_length_b                   7.2915(4)
_cell_length_c                   27.0162(14)
_cell_measurement_reflns_used    6371
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.41
_cell_measurement_theta_min      2.51
_cell_volume                     1929.95(19)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEXII area-detector'
_diffrn_measurement_method       '\f and \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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            29996
_diffrn_reflns_theta_full        31.41
_diffrn_reflns_theta_max         31.41
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    2.150
_exptl_absorpt_correction_T_max  0.8673
_exptl_absorpt_correction_T_min  0.7389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.616
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         6371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0467P)^2^+0.2795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                3830
_reflns_number_total             6371
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz5060.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238012
_cod_database_fobs_code          2238012