5-Methyl-12-phenylsulfonyl-12<i>H</i>-naphtho[1,2-<i>b</i>]carbazole
Vasudhevan, S.; Karunakaran, R. Joel; Acta Crystallographica Section E 67 (2011) o3480–; doi:10.1107/S160053681104949X

data_2232558
_publ_section_title
;
 5-Methyl-12-phenylsulfonyl-12<i>H</i>-naphtho[1,2-<i>b</i>]carbazole
;
_journal_coeditor_code           BH2396
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3480
_journal_paper_doi               10.1107/S160053681104949X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C27 H19 N O2 S'
_chemical_formula_moiety         'C27 H19 N O2 S'
_chemical_formula_sum            'C27 H19 N O2 S'
_chemical_formula_weight         421.49
_chemical_name_systematic
;
5-Methyl-12-phenylsulfonyl-12<i>H</i>-naphtho[1,2-<i>b</i>]carbazole
;
_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                115.5920(10)
_cell_angle_beta                 93.324(2)
_cell_angle_gamma                105.206(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4527(3)
_cell_length_b                   10.7457(3)
_cell_length_c                   11.5791(3)
_cell_measurement_reflns_used    6046
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      2.21
_cell_volume                     1003.61(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0212
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23737
_diffrn_reflns_theta_full        29.10
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         2.19
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.9635
_exptl_absorpt_correction_T_min  0.9460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0679P)^2^+0.1767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                4477
_reflns_number_total             5360
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2396.cif
_cod_data_source_block           I
_cod_database_code               2232558
_cod_database_fobs_code          2232558