4-(4-Bromophenyl)-3-methyl-1-phenyl-6,7-dihydro-1<i>H</i>-pyrazolo[3,4-<i>b</i>]thieno[2,3-<i>e</i>]pyridine 5,5-dioxide
Li, Tuanjie; Zhang, Honghong; Acta Crystallographica Section E 67 (2011) o3166–; doi:10.1107/S1600536811045697

data_2232757
_publ_section_title
;
 4-(4-Bromophenyl)-3-methyl-1-phenyl-6,7-dihydro-1<i>H</i>-pyrazolo[3,4-<i>b</i>]thieno[2,3-<i>e</i>]pyridine
 5,5-dioxide
;
_journal_coeditor_code           HG5128
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3166
_journal_paper_doi               10.1107/S1600536811045697
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H16 Br N3 O2 S'
_chemical_formula_moiety         'C21 H16 Br N3 O2 S'
_chemical_formula_sum            'C21 H16 Br N3 O2 S'
_chemical_formula_weight         454.34
_chemical_name_systematic
;
4-(4-Bromophenyl)-3-methyl-1-phenyl-6,7-dihydro-1<i>H</i>-
pyrazolo[3,4-<i>b</i>]thieno[2,3-<i>e</i>]pyridine 5,5-dioxide
;
_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           SHELXL-97
_cell_angle_alpha                108.6420(10)
_cell_angle_beta                 102.000(4)
_cell_angle_gamma                107.346(3)
_cell_formula_units_Z            2
_cell_length_a                   9.881(3)
_cell_length_b                   9.904(3)
_cell_length_c                   11.333(4)
_cell_measurement_reflns_used    3340
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.0
_cell_volume                     945.0(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2002)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_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            10810
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.308
_exptl_absorpt_correction_T_max  0.7090
_exptl_absorpt_correction_T_min  0.6073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.584
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0437P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                2695
_reflns_number_total             4429
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5128.cif
_cod_data_source_block           I
_cod_original_cell_volume        945.1(5)
_cod_database_code               2232757
_cod_database_fobs_code          2232757