(1<i>RS</i>,6<i>SR</i>)-Ethyl 4-(4-chlorophenyl)-6-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate toluene hemisolvate
Dutkiewicz, Grzegorz; Narayana, B.; Veena, K.; Yathirajan, H. S.; Kubicki, Maciej; Acta Crystallographica Section E 67 (2011) o334–o335; doi:10.1107/S1600536811000158

data_2229026
_publ_section_title
;
 (1<i>RS</i>,6<i>SR</i>)-Ethyl
 4-(4-chlorophenyl)-6-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
 toluene hemisolvate
;
_journal_coeditor_code           DN2647
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o334
_journal_page_last               o335
_journal_paper_doi               10.1107/S1600536811000158
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H18 Cl F O3, 0.5C7 H8'
_chemical_formula_moiety         'C21 H18 Cl F O3, 0.5(C7 H8)'
_chemical_formula_sum            'C24.5 H22 Cl F O3'
_chemical_formula_weight         418.87
_chemical_name_systematic
;
(1<i>RS</i>,6<i>SR</i>)-Ethyl
4-(4-chlorophenyl)-6-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
toluene hemisolvate
;
_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                69.42(2)
_cell_angle_beta                 86.58(2)
_cell_angle_gamma                70.98(2)
_cell_formula_units_Z            2
_cell_length_a                   7.572(2)
_cell_length_b                   11.259(3)
_cell_length_c                   13.362(3)
_cell_measurement_reflns_used    4263
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      28.1556
_cell_measurement_theta_min      2.9108
_cell_volume                     1006.3(5)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8414
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                2567
_reflns_number_total             4154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            dn2647.cif
_cod_data_source_block           I
_cod_original_cell_volume        1006.3(4)
_cod_original_formula_sum        'C24.5 H22 Cl1 F1 O3'
_cod_database_code               2229026
_cod_database_fobs_code          2229026