Diethyl 2-oxo-4,5-diphenylcyclopentane-1,3-dicarboxylate
Grossie, David A.; Feld, William A.; Reinhardt, Bruce A.; Bernal, David; Dyar, Heather; Khan, Ilyas; Koussa, Jack; Krall, Holly; Kuhr, Ida; Sawyer, Jim; Acta Crystallographica Section E 58 (2002) o8–o9; doi:10.1107/S1600536801020323

data_2200916
_publ_section_title
;
 Diethyl 2-oxo-4,5-diphenylcyclopentane-1,3-dicarboxylate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o8
_journal_page_last               o9
_journal_paper_doi               10.1107/S1600536801020323
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C23 H20 O5'
_chemical_formula_moiety         'C23 H20 O5'
_chemical_formula_sum            'C23 H20 O5'
_chemical_formula_weight         376.39
_chemical_name_systematic
;
2,5-Dicarboethoxy-3,4-diphenylcyclopentadienone
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.02(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.697(3)
_cell_length_b                   18.228(4)
_cell_length_c                   11.202(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.62
_cell_measurement_theta_min      2.98
_cell_volume                     1979.3(9)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD (McArdle, 1995)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'OSCAIL (McArdle, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .016
_diffrn_reflns_av_sigmaI/netI    .060
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            6973
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        .95
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trigonal prism'
_exptl_crystal_F_000             792
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .30
_refine_diff_density_max         .40
_refine_diff_density_min         -.30
_refine_ls_extinction_coef       .009(2)
_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   .983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         5758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .983
_refine_ls_R_factor_all          .130
_refine_ls_R_factor_gt           .064
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1220P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .198
_refine_ls_wR_factor_ref         .219
_reflns_number_gt                2719
_reflns_number_total             5758
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6111.cif
_cod_data_source_block           I
_cod_original_cell_volume        1979.2(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200916
_cod_database_fobs_code          2200916