<i>N</i>-[(<i>E</i>)-4-Bromobenzylidene]-2,3-dimethylaniline
Sun, Li-Xia; Zhu, Ling-Zhi; Wang, Jun-Kai; Acta Crystallographica Section E 69 (2013) o630–; doi:10.1107/S1600536813008088

data_2238031
_publ_section_title
;
 <i>N</i>-[(<i>E</i>)-4-Bromobenzylidene]-2,3-dimethylaniline
;
_journal_coeditor_code           SU2578
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o630
_journal_paper_doi               10.1107/S1600536813008088
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C15 H14 Br N'
_chemical_formula_moiety         'C15 H14 Br N'
_chemical_formula_sum            'C15 H14 Br N'
_chemical_formula_weight         288.18
_chemical_name_systematic
;
<i>N</i>-[(<i>E</i>)-4-Bromobenzylidene]-2,3-dimethylaniline
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 113.384(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.945(9)
_cell_length_b                   7.857(5)
_cell_length_c                   14.497(10)
_cell_measurement_reflns_used    2505
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.7
_cell_volume                     1353.4(16)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5865
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.015
_exptl_absorpt_correction_T_max  0.5981
_exptl_absorpt_correction_T_min  0.5194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.252
_refine_ls_extinction_coef       0.0298(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0477P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                1154
_reflns_number_total             2525
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2578.cif
_cod_data_source_block           I
_cod_original_cell_volume        1353.3(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2238031
_cod_database_fobs_code          2238031