(2<i>E</i>)-3-(4-Fluorophenyl)-1-(thien-2-yl)prop-2-en-1-one
A. Thiruvalluvar; M. Subramanyam; R. J. Butcher; A. V. Adhikari; S. Wagle; Acta Crystallographica Section E 63 (2007) o4536–o4536; doi:10.1107/S1600536807054992

data_2216627
_publ_section_title
;
 (2<i>E</i>)-3-(4-Fluorophenyl)-1-(thien-2-yl)prop-2-en-1-one
;
_journal_coeditor_code           LH2543
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4536
_journal_page_last               o4536
_journal_paper_doi               10.1107/S1600536807054992
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H9 F O S'
_chemical_formula_moiety         'C13 H9 F O S'
_chemical_formula_structural     'C13 H9 F O S'
_chemical_formula_sum            'C13 H9 F O S'
_chemical_formula_weight         232.27
_chemical_melting_point          404.0(10)
_chemical_name_common            Chalcone
_chemical_name_systematic
;
(2E)-3-(4-Fluorophenyl)-1-(thien-2-yl)prop-2-en-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.505(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9010(4)
_cell_length_b                   5.82790(10)
_cell_length_c                   14.5705(5)
_cell_measurement_reflns_used    5998
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.3905
_cell_measurement_theta_min      4.7099
_cell_volume                     1092.11(5)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15685
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.46
_diffrn_reflns_theta_min         4.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0957P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1565
_reflns_number_gt                2312
_reflns_number_total             3644
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2543.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216627
_cod_database_fobs_code          2216627