5-(4-Methoxyphenyl)-3,3-dimethyl-2,3,4,5-tetrahydro-1<i>H</i>-benzo[<i>b</i>]carbazole-1,6,11-trione chloroform solvate
Hoong-Kun Fun; Suchada Chantrapromma; Yun Liu; Jian-Hua Xu; Acta Crystallographica Section E 63 (2007) o3236–o3237; doi:10.1107/S1600536807028334

data_2214367
_publ_section_title
;5-(4-Methoxyphenyl)-3,3-dimethyl-2,3,4,5-tetrahydro-1<i>H</i>-benzo[<i>b</i>]carbazole-1,6,11-trione
 chloroform solvate
;
_journal_coeditor_code           OM2133
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3236
_journal_page_last               o3237
_journal_paper_doi               10.1107/S1600536807028334
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C25 H21 N O4, C H Cl3'
_chemical_formula_moiety         'C25 H21 N O4, C H Cl3'
_chemical_formula_sum            'C26 H22 Cl3 N O4'
_chemical_formula_weight         518.80
_chemical_name_systematic
'5-(4-Methoxyphenyl)-3,3-dimethyl-2,3,4,5-tetrahydro-1H-benzo[b]carbazole-1,6,11-trione chloroform solvate'
_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                71.547(3)
_cell_angle_beta                 72.281(3)
_cell_angle_gamma                85.367(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9167(5)
_cell_length_b                   10.1639(5)
_cell_length_c                   14.3550(8)
_cell_measurement_reflns_used    6780
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.21
_cell_volume                     1175.36(11)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL and PLATON (Spek, 2003)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       \w
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16460
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.9034
_exptl_absorpt_correction_T_min  0.7913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.484
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         6780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0639P)^2^+0.385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                5521
_reflns_number_total             6780
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2133.cif
_cod_data_source_block           I
_cod_database_code               2214367
_cod_database_fobs_code          2214367