6,7-Dihydro-4-(4-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-carbonitrile
Zhang, Xin-Ying; Li, Xiao-Yan; Wang, Xia; Li, Dong-Fang; Fan, Xue-Sen; Acta Crystallographica Section E 64 (2008) o1888–; doi:10.1107/S1600536808027852

data_2219740
_publ_section_title
6,7-Dihydro-4-(4-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-carbonitrile
_journal_coeditor_code           XU2451
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1888
_journal_paper_doi               10.1107/S1600536808027852
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C21 H16 N4 O2'
_chemical_formula_moiety         'C21 H16 N4 O2'
_chemical_formula_sum            'C21 H16 N4 O2'
_chemical_formula_weight         356.38
_chemical_name_systematic
;
6,7-Dihydro-4-(4-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-1<i>H</i>-
pyrazolo[3,4-<i>b</i>]pyridine-5-carbonitrile
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                68.467(2)
_cell_angle_beta                 78.949(2)
_cell_angle_gamma                87.471(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0621(11)
_cell_length_b                   11.0272(17)
_cell_length_c                   12.1743(19)
_cell_measurement_reflns_used    1698
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      3.16
_cell_volume                     865.2(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6198
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.1601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                2236
_reflns_number_total             3136
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2451.cif
_cod_data_source_block           I
_cod_database_code               2219740
_cod_database_fobs_code          2219740