2,3-Dibromo-3-(4-chlorophenyl)-1-(4-nitrothiophen-2-yl)propan-1-one
Fun, Hoong-Kun; Arshad, Suhana; Shetty, Shobhitha; Kalluraya, Balakrishna; Babu, M.; Acta Crystallographica Section E 68 (2012) o2681–; doi:10.1107/S1600536812034551

data_2236254
_publ_section_title
;
 2,3-Dibromo-3-(4-chlorophenyl)-1-(4-nitrothiophen-2-yl)propan-1-one
;
_journal_coeditor_code           HB6917
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2681
_journal_paper_doi               10.1107/S1600536812034551
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H8 Br2 Cl N O3 S'
_chemical_formula_moiety         'C13 H8 Br2 Cl N O3 S'
_chemical_formula_sum            'C13 H8 Br2 Cl N O3 S'
_chemical_formula_weight         453.53
_chemical_name_systematic
;
2,3-Dibromo-3-(4-chlorophenyl)-1-(4-nitrothiophen-2-yl)propan-1-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 103.224(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.5425(17)
_cell_length_b                   9.5470(5)
_cell_length_c                   11.4047(7)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      31.38
_cell_measurement_theta_min      2.80
_cell_volume                     3025.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX DUO CCD'
_diffrn_measurement_method       '\f and \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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33329
_diffrn_reflns_theta_full        31.61
_diffrn_reflns_theta_max         31.61
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    5.680
_exptl_absorpt_correction_T_max  0.5637
_exptl_absorpt_correction_T_min  0.2686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.332
_refine_diff_density_min         -0.748
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         5031
_refine_ls_number_restraints     504
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0628P)^2^+5.4597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                4272
_reflns_number_total             5031
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6917.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236254
_cod_database_fobs_code          2236254