Crystal structures of three carbazole derivatives: 12-ethyl-7-phenylsulfonyl-7<i>H</i>-benzofuro[2,3-<i>b</i>]carbazole, (1), 2-(4,5-dimethoxy-2-nitrophenyl)-4-hydroxy-9-phenylsulfonyl-9<i>H</i>-carbazole-3-carbaldehyde, (2), and 12-phenyl-7-phenylsulfonyl-7<i>H</i>-benzofuro[2,3-<i>b</i>]carbazole, (3)
Gangadharan, Rajeswari; Narayanan, P.; Sethusankar, K.; Saravanan, Velu; Mohanakrishnan, Arasambattu K.; Acta Crystallographica Section E 72 (2016) 1744–1750; doi:10.1107/S2056989016016819

data_2241922
_publ_section_title
;
 Crystal structures of three carbazole derivatives:
 12-ethyl-7-phenylsulfonyl-7<i>H</i>-benzofuro[2,3-<i>b</i>]carbazole,
 (1),
 2-(4,5-dimethoxy-2-nitrophenyl)-4-hydroxy-9-phenylsulfonyl-9<i>H</i>-carbazole-3-carbaldehyde,
 (2), and
 12-phenyl-7-phenylsulfonyl-7<i>H</i>-benzofuro[2,3-<i>b</i>]carbazole,
 (3)
;
_journal_coeditor_code           SU5330
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1744
_journal_page_last               1750
_journal_paper_doi               10.1107/S2056989016016819
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C30 H19 N O3 S'
_chemical_formula_moiety         'C30 H19 N O3 S'
_chemical_formula_sum            'C30 H19 N O3 S'
_chemical_formula_weight         473.52
_chemical_name_systematic
;
12-Phenyl-7-phenylsulfonyl-7<i>H</i>-benzofuro[2,3-<i>b</i>]carbazole
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6461(10)
_cell_length_b                   11.8994(11)
_cell_length_c                   18.2418(16)
_cell_measurement_reflns_used    5055
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.21
_cell_volume                     2310.9(4)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w & \f 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  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29269
_diffrn_reflns_theta_full        27.06
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.253
_refine_ls_abs_structure_details
;
Flack (1983), 2189 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.08(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5055
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0933
_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^)+(0.0488P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                3194
_reflns_number_total             5055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su5330sup1.cif
_cod_data_source_block           3
_cod_database_code               2241922