(6<i>Z</i>)-3,5-Bis(4-fluorophenyl)-6-(1-hydroxyethylidene)cyclohex-2-en-1-one
Jasinski, Jerry P.; Golen, James A.; Samshuddin, S.; Narayana, B.; Yathirajan, H. S.; Acta Crystallographica Section E 68 (2012) o638–o639; doi:10.1107/S1600536812003078

data_2233807
_publ_section_title
;
 (6<i>Z</i>)-3,5-Bis(4-fluorophenyl)-6-(1-hydroxyethylidene)cyclohex-2-en-1-one
;
_journal_coeditor_code           GG2071
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o638
_journal_page_last               o639
_journal_paper_doi               10.1107/S1600536812003078
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H16 F2 O2'
_chemical_formula_moiety         'C20 H16 F2 O2'
_chemical_formula_sum            'C20 H16 F2 O2'
_chemical_formula_weight         326.33
_chemical_name_systematic
;
(6<i>Z</i>)-3,5-Bis(4-fluorophenyl)-6-(1-hydroxyethylidene)cyclohex-2-en-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.717(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.663(2)
_cell_length_b                   6.2371(6)
_cell_length_c                   15.2357(16)
_cell_measurement_reflns_used    1763
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.79
_cell_measurement_theta_min      3.36
_cell_volume                     1598.8(3)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2010)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5441
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         70.71
_diffrn_reflns_theta_min         5.26
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  0.8615
_exptl_absorpt_correction_T_min  0.7543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.198
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+0.2155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                2154
_reflns_number_total             3023
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2071.cif
_cod_data_source_block           I
_cod_original_cell_volume        1598.9(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233807
_cod_database_fobs_code          2233807