2-(4-Chloro-2-nitrophenyl)-4-methoxy-9-phenylsulfonyl-9<i>H</i>-carbazole-3-carbaldehyde
Narayanan, P.; Sethusankar, K.; Saravanan, Velu; Mohanakrishnan, Arasambattu K.; Acta Crystallographica Section E 70 (2014) o230–o231; doi:10.1107/S1600536814001809

data_2238989
_publ_section_title
;
 2-(4-Chloro-2-nitrophenyl)-4-methoxy-9-phenylsulfonyl-9<i>H</i>-carbazole-3-carbaldehyde
;
_journal_coeditor_code           LD2117
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o230
_journal_page_last               o231
_journal_paper_doi               10.1107/S1600536814001809
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C26 H17 Cl N2 O6 S'
_chemical_formula_moiety         'C26 H17 Cl N2 O6 S'
_chemical_formula_sum            'C26 H17 Cl N2 O6 S'
_chemical_formula_weight         520.94
_chemical_name_systematic
2-(4-Chloro-2-nitrophenyl)-4-methoxy-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                93.886(2)
_cell_angle_beta                 93.952(3)
_cell_angle_gamma                97.772(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1937(5)
_cell_length_b                   11.6112(8)
_cell_length_c                   12.4346(9)
_cell_measurement_reflns_used    3911
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.65
_cell_volume                     1165.80(14)
_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 0.999
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_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            20355
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.554
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4582
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+1.5141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1521
_reflns_number_gt                3911
_reflns_number_total             4582
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ld2117sup1.cif
_cod_data_source_block           I
_cod_database_code               2238989
_cod_database_fobs_code          2238989