3-(5-Bromo-2-thienyl)-1-(4-nitrophenyl)prop-2-en-1-one
P. S. Patil; Mohd Mustaqim Rosli; Hoong-Kun Fun; Ibrahim Abdul Razak; S. M. Dharmaprakash; Acta Crystallographica Section E 63 (2007) o785–o786; doi:10.1107/S1600536807001730

data_2212328
_publ_section_title
;
 3-(5-Bromo-2-thienyl)-1-(4-nitrophenyl)prop-2-en-1-one
;
_journal_coeditor_code           OM2091
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o785
_journal_page_last               o786
_journal_paper_doi               10.1107/S1600536807001730
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H8 Br N O3 S'
_chemical_formula_moiety         'C13 H8 Br N O3 S'
_chemical_formula_sum            'C13 H8 Br N O3 S'
_chemical_formula_weight         338.17
_chemical_name_common
;
 3-(5-Br-2-thienyl)-1-(4-nitrophenyl)prop-2-en-1-one
;
_chemical_name_systematic
;
3-(5-Bromo-2-thienyl)-1-(4-nitrophenyl)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                 94.5490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.3062(2)
_cell_length_b                   30.3062(8)
_cell_length_c                   13.1854(4)
_cell_measurement_reflns_used    6031
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      37.50
_cell_measurement_theta_min      1.34
_cell_volume                     2512.02(13)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Bruker SMART APEX-II CCD area-detector
;
_diffrn_measurement_method       \w
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22566
_diffrn_reflns_theta_full        37.50
_diffrn_reflns_theta_max         37.50
_diffrn_reflns_theta_min         1.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.441
_exptl_absorpt_correction_T_max  0.5305
_exptl_absorpt_correction_T_min  0.2604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.090
_refine_diff_density_min         -1.043
_refine_ls_abs_structure_details 'Flack (1983), 3980 Friedel pairs'
_refine_ls_abs_structure_Flack   0.352(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         10546
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0671P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                9054
_reflns_number_total             10546
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2091.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2212328
_cod_database_fobs_code          2212328