(<i>E</i>)-3-(4-Bromo-5-methylthiophen-2-yl)acrylonitrile
El-Hiti, Gamal A.; Smith, Keith; Balakit, Asim A.; Masmali, Ali; Kariuki, Benson M.; Acta Crystallographica Section E 69 (2013) o1385–; doi:10.1107/S1600536813019752

data_2238499
_publ_section_title
;
 (<i>E</i>)-3-(4-Bromo-5-methylthiophen-2-yl)acrylonitrile
;
_journal_coeditor_code           HG5330
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1385
_journal_paper_doi               10.1107/S1600536813019752
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C8 H6 Br N S'
_chemical_formula_moiety         'C8 H6 Br N S'
_chemical_formula_sum            'C8 H6 Br N S'
_chemical_formula_weight         228.11
_chemical_name_systematic
;
(<i>E</i>)-3-(4-Bromo-5-methylthiophen-2-yl)acrylonitrile
;
_space_group_IT_number           19
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1347(5)
_cell_length_b                   7.1124(3)
_cell_length_c                   19.8245(13)
_cell_measurement_reflns_used    1769
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      3.04
_cell_volume                     864.99(10)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
;
WinGX (Farrugia, 2012) and CHEMDRAW Ultra (Cambridge Soft, 2001)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3294
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    4.924
_exptl_absorpt_correction_T_max  0.6388
_exptl_absorpt_correction_T_min  0.2434
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.744
_refine_diff_density_min         -1.119
_refine_ls_abs_structure_details 'Flack (1983), 699 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       0.030(3)
_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   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0412P)^2^+2.3854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                1769
_reflns_number_total             1910
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5330.cif
_cod_data_source_block           I
_cod_database_code               2238499
_cod_database_fobs_code          2238499