<i>N</i>-(2-Benzylidenepropylidene)-4-bromoaniline
Khalaji, Aliakbar Dehno; Alexandra M. Z. Slawin; Woollins, J. Derek; Acta Crystallographica Section E 63 (2007) o4257–o4257; doi:10.1107/S1600536807048222

data_2215911
_publ_section_title
;
 <i>N</i>-(2-Benzylidenepropylidene)-4-bromoaniline
;
_journal_coeditor_code           FL2165
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4257
_journal_page_last               o4257
_journal_paper_doi               10.1107/S1600536807048222
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H14 Br N'
_chemical_formula_moiety         'C16 H14 Br N'
_chemical_formula_sum            'C16 H14 Br N'
_chemical_formula_weight         300.19
_chemical_name_systematic
;
N-(2-Benzylidenepropylidene)-4-bromoaniline
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.3388(11)
_cell_length_b                   11.798(2)
_cell_length_c                   31.001(5)
_cell_measurement_reflns_used    8299
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.6436
_cell_measurement_theta_min      1.8468
_cell_volume                     2684.2(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2004)'
_computing_data_collection       'CrystalClear (Rigaku, 2004)'
_computing_data_reduction        'CrystalClear (Rigaku, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Rigaku CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0784
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            15150
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.31
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    3.044
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2004)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0100
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.625
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.066(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0416P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                4105
_reflns_number_total             4632
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2165.cif
_cod_data_source_block           I
_cod_database_code               2215911
_cod_database_fobs_code          2215911