4-[(4-Bromophenyl)diazenyl]-2-ethoxyaniline
Melardi, Mohammad Reza; Attar Gharamaleki, Jafar; Rezabeyk, Soheyla; Rofouei, Mohammad Kazem; Acta Crystallographica Section E 67 (2011) o3396–; doi:10.1107/S160053681104877X

data_2232903
_publ_section_title
;
 4-[(4-Bromophenyl)diazenyl]-2-ethoxyaniline
;
_journal_coeditor_code           PV2476
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3396
_journal_paper_doi               10.1107/S160053681104877X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H14 Br N3 O'
_chemical_formula_moiety         'C14 H14 Br N3 O'
_chemical_formula_sum            'C14 H14 Br N3 O'
_chemical_formula_weight         320.19
_chemical_name_systematic
;
4-[(4-Bromophenyl)diazenyl]-2-ethoxyaniline
;
_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                 118.855(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.219(2)
_cell_length_b                   8.8289(17)
_cell_length_c                   13.506(2)
_cell_measurement_reflns_used    2935
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.7639
_cell_measurement_theta_min      2.8973
_cell_volume                     1380.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'SMART X2S (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_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      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_diffrn_measurement_method       '\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  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8299
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    2.973
_exptl_absorpt_correction_T_max  0.7553
_exptl_absorpt_correction_T_min  0.3826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.982
_refine_diff_density_min         -1.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2408
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0652
_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^)+(0.1373P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.1982
_reflns_number_gt                1775
_reflns_number_total             2408
_reflns_threshold_expression     I>2\S(I)
_cod_data_source_file            pv2476.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232903
_cod_database_fobs_code          2232903