3-Bromomethyl-4-methoxy-2-(2-nitrophenyl)-9-phenylsulfonyl-9<i>H</i>-carbazole
Gopinath, S.; Sethusankar, K.; Saravanan, Velu; Mohanakrishnan, Arasambattu K.; Acta Crystallographica Section E 70 (2014) o707–o708; doi:10.1107/S160053681401143X

data_2239595
_publ_section_title
;
 3-Bromomethyl-4-methoxy-2-(2-nitrophenyl)-9-phenylsulfonyl-9<i>H</i>-carbazole
;
_journal_coeditor_code           LD2127
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o707
_journal_page_last               o708
_journal_paper_doi               10.1107/S160053681401143X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C26 H19 Br N2 O5 S'
_chemical_formula_moiety         'C26 H19 Br N2 O5 S'
_chemical_formula_sum            'C26 H19 Br N2 O5 S'
_chemical_formula_weight         551.40
_chemical_name_systematic
;
3-Bromomethyl-4-methoxy-2-(2-nitrophenyl)-9-phenylsulfonyl-9<i>H</i>-carbazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 92.329(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3176(4)
_cell_length_b                   14.4431(6)
_cell_length_c                   15.4901(6)
_cell_measurement_reflns_used    6652
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.96
_cell_measurement_theta_min      1.98
_cell_volume                     2306.40(16)
_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 0.993
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28756
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.915
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.743
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0816P)^2^+0.8074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                3939
_reflns_number_total             6652
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ld2127sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239595
_cod_database_fobs_code          2239595