<i>N</i>-[(3-Bromo-1-phenylsulfonyl-1<i>H</i>-indol-2-yl)methyl]-4-fluoroaniline
Yadav, C. Suresh; Viswanathan, Vijayan; Kannadasan, Sathananthan; Velmurugan, Devadasan; IUCrData 2 (2017) x170147–; doi:10.1107/S241431461700147X

data_1545502
_publ_section_title
;
 <i>N</i>-[(3-Bromo-1-phenylsulfonyl-1<i>H</i>-indol-2-yl)methyl]-4-fluoroaniline
;
_journal_coeditor_code           SU4110
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x170147
_journal_paper_doi               10.1107/S241431461700147X
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C21 H16 Br F N2 O2 S'
_chemical_formula_moiety         'C21 H16 Br F N2 O2 S'
_chemical_formula_sum            'C21 H16 Br F N2 O2 S'
_chemical_formula_weight         459.33
_chemical_name_systematic
;
<i>N</i>-[(3-Bromo-1-phenylsulfonyl-1<i>H</i>-indol-2-yl)methyl]-4-fluoroaniline
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2016/4
_cell_angle_alpha                113.6990(10)
_cell_angle_beta                 94.6170(10)
_cell_angle_gamma                99.2030(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1732(5)
_cell_length_b                   10.5828(7)
_cell_length_c                   12.1781(8)
_cell_measurement_reflns_used    4427
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.263
_cell_measurement_theta_min      2.150
_cell_volume                     939.81(11)
_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
;
PLATON (Spek, 2009) and SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11107
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.263
_diffrn_reflns_theta_min         2.150
_exptl_absorpt_coefficient_mu    2.328
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.398
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+0.1305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                3778
_reflns_number_total             4427
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4110sup1.cif
_cod_data_source_block           I
_cod_database_code               1545502
_cod_database_fobs_code          1545502
_shelx_estimated_absorpt_t_min   0.605
_shelx_estimated_absorpt_t_max   0.768
_shelx_hkl_checksum              9980
_shelx_res_checksum              92432