4-(4-Bromophenyl)-4,5,6,7-tetrahydro-3-methyl-6-oxo-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-carbonitrile ethanol solvate
Fan, Xue-Sen; Li, Xiao-Yan; Wang, Xia; Li, Dong-Fang; Zhang, Xin-Ying; Acta Crystallographica Section E 64 (2008) o1925–; doi:10.1107/S1600536808028638

data_2219741
_publ_section_title
;4-(4-Bromophenyl)-4,5,6,7-tetrahydro-3-methyl-6-oxo-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-carbonitrile
 ethanol solvate
;
_journal_coeditor_code           XU2452
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1925
_journal_paper_doi               10.1107/S1600536808028638
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C20 H15 Br N4 O , C2 H6 O'
_chemical_formula_moiety         'C20 H15 Br N4 O , C2 H6 O'
_chemical_formula_sum            'C22 H21 Br N4 O2'
_chemical_formula_weight         453.34
_chemical_name_systematic
;
4-(4-Bromophenyl)-4,5,6,7-tetrahydro-3-methyl-6-oxo-1-phenyl-1<i>H</i>-
pyrazolo[3,4-<i>b</i>]pyridine-5-carbonitrile ethanol solvate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.370(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.871(9)
_cell_length_b                   9.209(4)
_cell_length_c                   10.552(5)
_cell_measurement_reflns_used    2154
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.29
_cell_measurement_theta_min      2.40
_cell_volume                     2125.2(16)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10428
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.959
_exptl_absorpt_correction_T_max  0.7697
_exptl_absorpt_correction_T_min  0.5864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.507
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0415P)^2^+1.3425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                2414
_reflns_number_total             3947
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2452.cif
_cod_data_source_block           I
_cod_original_cell_volume        2125.4(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219741
_cod_database_fobs_code          2219741