(2<i>E</i>)-1-(3-Bromo-2-thienyl)-3-(4-nitrophenyl)prop-2-en-1-one
Harrison, William T. A.; Ashalatha, B. V.; Narayana, B.; Sarojini, B. K.; Yathirajan, H. S.; Acta Crystallographica Section E 63 (2007) o4183–o4183; doi:10.1107/S1600536807041736

data_2215658
_publ_section_title
;
 (2<i>E</i>)-1-(3-Bromo-2-thienyl)-3-(4-nitrophenyl)prop-2-en-1-one
;
_journal_coeditor_code           SJ2342
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4183
_journal_page_last               o4183
_journal_paper_doi               10.1107/S1600536807041736
_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_systematic
;
(2E)-1-(3-Bromo-2-thienyl)-3-(4-nitrophenyl)prop-2-en-1-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.8350(10)
_cell_angle_beta                 83.714(2)
_cell_angle_gamma                85.316(2)
_cell_formula_units_Z            2
_cell_length_a                   4.8098(3)
_cell_length_b                   10.7863(8)
_cell_length_c                   12.7709(9)
_cell_measurement_reflns_used    2053
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.34
_cell_volume                     650.42(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97r
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5268
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.322
_exptl_absorpt_correction_T_max  0.556
_exptl_absorpt_correction_T_min  0.304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.453
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0578P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                1946
_reflns_number_total             2942
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2342.cif
_cod_data_source_block           I
_cod_database_code               2215658
_cod_database_fobs_code          2215658