Crystal structure of 4,4-dibromo-1-(3,4-dimethoxyphenyl)-2-azabuta-1,3-diene-1-carbonitrile
Chaabene, Marwa; Khatyr, Abderrahim; Knorr, Michael; Askri, Moheddine; Rousselin, Yoann; Kubicki, Marek M.; Acta Crystallographica Section E 72 (2016) 1167–1170; doi:10.1107/S2056989016011075

data_2241785
_publ_section_title
;
 Crystal structure of
 4,4-dibromo-1-(3,4-dimethoxyphenyl)-2-azabuta-1,3-diene-1-carbonitrile
;
_journal_coeditor_code           PK2582
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1167
_journal_page_last               1170
_journal_paper_doi               10.1107/S2056989016011075
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C12 H10 Br2 N2 O2'
_chemical_formula_moiety         'C12 H10 Br2 N2 O2'
_chemical_formula_sum            'C12 H10 Br2 N2 O2'
_chemical_formula_weight         374.04
_chemical_name_systematic
;
4,4-Dibromo-1-(3,4-dimethoxyphenyl)-2-azabuta-1,3-diene-1-carbonitrile
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                106.162(2)
_cell_angle_beta                 100.887(2)
_cell_angle_gamma                110.009(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6878(4)
_cell_length_b                   9.2782(5)
_cell_length_c                   10.8111(6)
_cell_measurement_reflns_used    8732
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.527
_cell_measurement_theta_min      2.97
_cell_volume                     660.57(6)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23955
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.619
_diffrn_reflns_theta_min         2.971
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.131
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_description       plqte
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.415
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+0.5386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0670
_reflns_number_gt                2442
_reflns_number_total             3045
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2582sup1.cif
_cod_data_source_block           I
_cod_database_code               2241785
_cod_database_fobs_code          2241785
_shelx_estimated_absorpt_t_min   0.309
_shelx_estimated_absorpt_t_max   0.579
_shelxl_version_number           2014/6