2,6-Dibromo-4-methylaniline
Brihi, Ouarda; Medjani, Meriem; Bougueria, Hassiba; Djedouani, Amel; Francois, Michelle; Fleutot, Solenne; Boudjada, Ali; IUCrData 7 (2022) x220577–; doi:10.1107/S2414314622005776

data_1567083
_publ_section_title
;
 2,6-Dibromo-4-methylaniline
;
_journal_coeditor_code           HB4398
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x220577
_journal_paper_doi               10.1107/S2414314622005776
_journal_volume                  7
_journal_year                    2022
_chemical_compound_source        'Lancaster Synthesis'
_chemical_formula_iupac          'C7 H7 Br2 N'
_chemical_formula_moiety         'C7 H7 Br2 N'
_chemical_formula_sum            'C7 H7 Br2 N'
_chemical_formula_weight         264.96
_chemical_name_systematic
;
2,6-Dibromo-4-methylaniline
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.3773(7)
_cell_length_b                   13.585(2)
_cell_length_c                   14.057(3)
_cell_measurement_reflns_used    7750
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.08
_cell_volume                     835.9(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Ortep for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR-92 (Altomare et al., 1994)
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.02
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII QUAZAR CCD'
_diffrn_measurement_method       'f\ and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         ImuS
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7550
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.08
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.621
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS;  Bruker, 2016)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.380
_refine_ls_abs_structure_details
;
Flack (1983)
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0409P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                1422
_reflns_number_total             1715
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb4398sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        835.9(2)
_cod_database_code               1567083
_cod_database_fobs_code 1567083