2-(4,5-Dimethoxy-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) o424–o425; doi:10.1107/S1600536814005133

data_2239240
_publ_section_title
;
 2-(4,5-Dimethoxy-2-nitrophenyl)-4-methoxy-9-phenylsulfonyl-9<i>H</i>-carbazole-3-carbaldehyde
;
_journal_coeditor_code           RK2423
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o424
_journal_page_last               o425
_journal_paper_doi               10.1107/S1600536814005133
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C28 H22 N2 O8 S'
_chemical_formula_moiety         'C28 H22 N2 O8 S'
_chemical_formula_sum            'C28 H22 N2 O8 S'
_chemical_formula_weight         546.55
_chemical_melting_point_gt       471
_chemical_melting_point_lt       473
_chemical_name_systematic
2-(4,5-Dimethoxy-2-nitrophenyl)-4-methoxy-9-phenylsulfonyl-9<i>H</i>-carbazole-3-carbaldehyde
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3976(6)
_cell_length_b                   13.7584(9)
_cell_length_c                   21.7971(12)
_cell_measurement_reflns_used    4047
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.86
_cell_measurement_theta_min      2.38
_cell_volume                     2518.4(3)
_computing_cell_refinement       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2008)'
_computing_molecular_graphics
;
<i>ORTEP--3</i> (Farrugia, 2012) & <i>Mercury</i> (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
'<i>SHELXL97</i> (Sheldrick, 2008) & <i>PLATON</i>  (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX--II 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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16717
_diffrn_reflns_theta_full        29.86
_diffrn_reflns_theta_max         29.86
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.351
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.02(8)
_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     355
_refine_ls_number_reflns         5538
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0590P)^2^+0.2808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                4047
_reflns_number_total             5538
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            rk2423sup1.cif
_cod_data_source_block           I
_cod_database_code               2239240
_cod_database_fobs_code          2239240