<i>N</i>-(4-Bromobenzylidene)-4-methoxyaniline
Ma, Rui; Hou, Yubang; Yong, Xuejian; Cen, Yunbin; Acta Crystallographica Section E 63 (2007) o4188–o4188; doi:10.1107/S1600536807046855

data_2215521
_publ_section_title
;
 <i>N</i>-(4-Bromobenzylidene)-4-methoxyaniline
;
_journal_coeditor_code           HB2554
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4188
_journal_page_last               o4188
_journal_paper_doi               10.1107/S1600536807046855
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H12 Br1 N1 O1'
_chemical_formula_moiety         'C14 H12 Br1 N1 O1'
_chemical_formula_sum            'C14 H12 Br N O'
_chemical_formula_weight         290.15
_chemical_name_systematic
;
N-(4-Bromobenzylidene)-4-methoxyaniline
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1510(8)
_cell_length_b                   7.2726(9)
_cell_length_c                   27.914(4)
_cell_measurement_reflns_used    1585
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.10
_cell_volume                     1248.7(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8336
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    3.274
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.319
_refine_ls_abs_structure_details 'Flack (1983), 764 Friedel pairs'
_refine_ls_abs_structure_Flack   0.016(18)
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2349
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0415P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                1512
_reflns_number_total             2349
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2554.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C14 H12 Br1 N1 O1'
_cod_database_code               2215521
_cod_database_fobs_code          2215521