(2<i>E</i>)-1-(3-Bromothien-2-yl)-3-phenylprop-2-en-1-one
Butcher, Ray J.; Jasinski, Jerry P.; Yathirajan, H. S.; Ashalatha, B. V.; Narayana, B.; Acta Crystallographica Section E 63 (2007) o3705–o3706; doi:10.1107/S1600536807037841

data_2215004
_publ_section_title
;
 (2<i>E</i>)-1-(3-Bromothien-2-yl)-3-phenylprop-2-en-1-one
;
_journal_coeditor_code           BT2454
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3705
_journal_page_last               o3706
_journal_paper_doi               10.1107/S1600536807037841
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H9 Br O S'
_chemical_formula_moiety         'C13 H9 Br O S'
_chemical_formula_sum            'C13 H9 Br O S'
_chemical_formula_weight         293.17
_chemical_name_systematic
;
(2E)-1-(3-Bromothien-2-yl)-3-phenylprop-2-en-1-one
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.321(4)
_cell_length_b                   5.4295(12)
_cell_length_c                   24.600(5)
_cell_measurement_reflns_used    5433
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.35
_cell_volume                     2313.5(9)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.1050
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            17031
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.707
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.095
_refine_diff_density_max         2.406
_refine_diff_density_min         -1.493
_refine_ls_abs_structure_details 'Flack (1983), 2580 Friedel pairs'
_refine_ls_abs_structure_Flack   0.014(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5590
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0689
_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^)+(0.114P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1783
_reflns_number_gt                4041
_reflns_number_total             5590
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2454.cif
_cod_data_source_block           I
_cod_database_code               2215004