(2<i>E</i>)-3-(5-Bromo-2-thienyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
Narayana, B.; Lakshmana, K.; Sarojini, B. K.; Yathirajan, H. S.; Bolte, Michael; Acta Crystallographica Section E 63 (2007) o4552–o4552; doi:10.1107/S1600536807054359

data_2216198
_publ_section_title
;
 (2<i>E</i>)-3-(5-Bromo-2-thienyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
;
_journal_coeditor_code           AT2456
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4552
_journal_page_last               o4552
_journal_paper_doi               10.1107/S1600536807054359
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H9 Br O2 S'
_chemical_formula_moiety         'C13 H9 Br O2 S'
_chemical_formula_sum            'C13 H9 Br O2 S'
_chemical_formula_weight         309.17
_chemical_name_systematic
;
(2E)-3-(5-Bromo-2-thienyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.2344(8)
_cell_length_b                   11.0471(8)
_cell_length_c                   16.1466(9)
_cell_measurement_reflns_used    17692
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      3.5
_cell_volume                     2360.7(3)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDSII two-circle diffractometer'
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18671
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.59
_diffrn_reflns_theta_min         3.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.644
_exptl_absorpt_correction_T_max  0.5150
_exptl_absorpt_correction_T_min  0.3980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.438
_refine_ls_extinction_coef       0.0129(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0295P)^2^+2.4425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                2186
_reflns_number_total             2461
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2456.cif
_cod_data_source_block           I
_cod_database_code               2216198
_cod_database_fobs_code          2216198