(2<i>E</i>)-3-(2-Bromophenyl)-1-(5-bromothiophen-2-yl)prop-2-en-1-one
Vepuri, Suresh B.; Devarajegowda, H. C.; Jeyaseelan, S.; Anbazhagan, S.; Prasad, Y. Rajendra; Acta Crystallographica Section E 68 (2012) o3456–; doi:10.1107/S1600536812047939

data_2236893
_publ_section_title
;
 (2<i>E</i>)-3-(2-Bromophenyl)-1-(5-bromothiophen-2-yl)prop-2-en-1-one
;
_journal_coeditor_code           HB6986
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3456
_journal_paper_doi               10.1107/S1600536812047939
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H8 Br2 O S'
_chemical_formula_moiety         'C13 H8 Br2 O S'
_chemical_formula_sum            'C13 H8 Br2 O S'
_chemical_formula_weight         372.07
_chemical_melting_point          403
_chemical_name_systematic
;
(2<i>E</i>)-3-(2-Bromophenyl)-1-(5-bromothiophen-2-yl)prop-2-en-1-one
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 126.804(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.524(8)
_cell_length_b                   3.9994(9)
_cell_length_c                   23.428(5)
_cell_measurement_reflns_used    5988
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      1.75
_cell_volume                     2590.1(10)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_reduction
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_molecular_graphics    '<i>ORTEP-3</i> (Farrugia, 2012)'
_computing_publication_material  '<i>WinGX</i> (Farrugia, 2012)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Mova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13574
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.399
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(<i>CrysAlis PRO</i>; Oxford Diffraction, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.441
_refine_ls_abs_structure_details 'Flack (1983), 2846 Friedel pairs'
_refine_ls_abs_structure_Flack   0.000(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5988
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0425P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                4266
_reflns_number_total             5988
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6986.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2236893
_cod_database_fobs_code          2236893