(<i>Z</i>)-<i>N</i>-[5-Bromo-2-(4-methylanilino)-3<i>H</i>-indol-3-ylidene]-4-methylaniline oxide
Asgri, Davood; Ghanbari, Mohammad; Mehrdad, Morteza; Jadidi, Khosrow; Khavasi, Hamid Reza; Acta Crystallographica Section E 67 (2011) o350–; doi:10.1107/S1600536811000833

data_2228977
_publ_section_title
;
 (<i>Z</i>)-<i>N</i>-[5-Bromo-2-(4-methylanilino)-3<i>H</i>-indol-3-ylidene]-4-methylaniline
 oxide
;
_journal_coeditor_code           BT5458
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o350
_journal_paper_doi               10.1107/S1600536811000833
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H18 Br N3 O'
_chemical_formula_moiety         'C22 H18 Br N3 O'
_chemical_formula_sum            'C22 H18 Br N3 O'
_chemical_formula_weight         420.29
_chemical_name_systematic
;
(<i>Z</i>)-<i>N</i>-[5-Bromo-2-(4-methylanilino)-3<i>H</i>-indol-3-
ylidene]-4-methylaniline oxide
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                83.090(4)
_cell_angle_beta                 74.363(4)
_cell_angle_gamma                69.776(4)
_cell_formula_units_Z            2
_cell_length_a                   7.8676(4)
_cell_length_b                   8.9748(4)
_cell_length_c                   14.1353(7)
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      2.42
_cell_volume                     901.49(8)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS IIT'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9841
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.297
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[shape of crystal determined optically (<i>X-RED</i> and <i>X-SHAPE</i>; Stoe &
Cie, 2005)
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.908
_refine_diff_density_min         -1.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0603P)^2^+1.2665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                4382
_reflns_number_total             4839
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5458.cif
_cod_data_source_block           I
_cod_database_code               2228977
_cod_database_fobs_code          2228977