9-(3-Methoxyphenyl)-6,6-dimethyl-4-phenyl-2,3,5,6,7,9-hexahydrothieno[3,2-<i>b</i>]quinolin-8(4<i>H</i>)-one 1,1-dioxide
Wang, Shun-Hua; Jiang, Yue-Ning; Zhang, Jiang-Na; Acta Crystallographica Section E 66 (2010) o527–; doi:10.1107/S1600536810003600

data_2225272
_publ_section_title
;9-(3-Methoxyphenyl)-6,6-dimethyl-4-phenyl-2,3,5,6,7,9-hexahydrothieno[3,2-<i>b</i>]quinolin-8(4<i>H</i>)-one
 1,1-dioxide
;
_journal_coeditor_code           HG2633
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o527
_journal_paper_doi               10.1107/S1600536810003600
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C26 H27 N O4 S'
_chemical_formula_moiety         'C26 H27 N O4 S'
_chemical_formula_sum            'C26 H27 N O4 S'
_chemical_formula_weight         449.55
_chemical_name_systematic
;
9-(3-Methoxyphenyl)-6,6-dimethyl-4-phenyl-2,3,5,6,7,9-
hexahydrothieno[3,2-<i>b</i>]quinolin-8(4<i>H</i>)-one 1,1-dioxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.747(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2488(14)
_cell_length_b                   14.8013(18)
_cell_length_c                   13.3866(16)
_cell_measurement_reflns_used    6501
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.1
_cell_volume                     2226.3(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_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 7.31
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14414
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.9788
_exptl_absorpt_correction_T_min  0.9650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0695P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                3756
_reflns_number_total             4843
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg2633.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2225272
_cod_database_fobs_code          2225272