Crystal structure of 2-(2,4-dichlorophenyl)-4-hydroxy-9-phenylsulfonyl-9<i>H</i>-carbazole-3-carbaldehyde
Umadevi, M.; Ramalingam, B. M.; Yamuna, R.; Mohanakrishnan, A. K.; Chakkaravarthi, G.; Acta Crystallographica Section E 70 (2014) 466–468; doi:10.1107/S1600536814024064

data_2240192
_publ_section_title
;
 Crystal structure of
 2-(2,4-dichlorophenyl)-4-hydroxy-9-phenylsulfonyl-9<i>H</i>-carbazole-3-carbaldehyde
;
_journal_coeditor_code           CV5474
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              466
_journal_page_last               468
_journal_paper_doi               10.1107/S1600536814024064
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C25 H15 Cl2 N O4 S'
_chemical_formula_moiety         'C25 H15 Cl2 N O4 S'
_chemical_formula_sum            'C25 H15 Cl2 N O4 S'
_chemical_formula_weight         496.34
_chemical_name_systematic
2-(2,4-Dichlorophenyl)-4-hydroxy-9-phenylsulfonyl-9<i>H</i>-carbazole-3-carbaldehyde
_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                75.297(3)
_cell_angle_beta                 80.604(2)
_cell_angle_gamma                74.306(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0688(4)
_cell_length_b                   9.9086(5)
_cell_length_c                   14.4041(8)
_cell_measurement_reflns_used    9493
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.2
_cell_volume                     1066.83(10)
_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_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35959
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         2.19
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.9254
_exptl_absorpt_correction_T_min  0.8873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.477
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         6221
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0395P)^2^+0.6935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                3582
_reflns_number_total             6221
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5474sup1.cif
_cod_data_source_block           I
_cod_database_code               2240192
_cod_database_fobs_code          2240192