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_2241920
_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          'C26 H19 N O3 S'
_chemical_formula_moiety         'C26 H19 N O3 S'
_chemical_formula_sum            'C26 H19 N O3 S'
_chemical_formula_weight         425.48
_chemical_name_systematic
;
12-Ethyl-7-phenylsulfonyl-7<i>H</i>-benzofuro[2,3-b]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           SHELXL-97
_cell_angle_alpha                70.5940(10)
_cell_angle_beta                 78.1390(10)
_cell_angle_gamma                85.3560(10)
_cell_formula_units_Z            4
_cell_length_a                   8.3037(2)
_cell_length_b                   14.3468(3)
_cell_length_c                   18.4068(5)
_cell_measurement_reflns_used    8968
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      1.50
_cell_volume                     2023.90(9)
_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 0.999
_diffrn_measured_fraction_theta_max 0.993
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32388
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.20
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         8968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0579P)^2^+0.9550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                7032
_reflns_number_total             8968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su5330sup1.cif
_cod_data_source_block           1
_cod_original_cell_volume        2023.90(8)
_cod_database_code               2241920