<i>rac</i>-(3<i>R</i>,5<i>S</i>)-5-(1-Cyclopropyl-1-methylethyl)-3,5-diphenyl-2,3,4,5-tetrahydrofuran-2-one, a triclinic structure with local monoclinic pseudosymmetry
Bats, Jan W.; Hoyer, Karsten; Mulzer, Johann; Acta Crystallographica Section C 55 (1999) 2124–2126; doi:10.1107/S0108270199010161

data_2009298
_publ_section_title
;<i>rac</i>-(3<i>R</i>,5<i>S</i>)-5-(1-Cyclopropyl-1-methylethyl)-3,5-diphenyl-2,3,4,5-tetrahydrofuran-2-one,
 a triclinic structure with local monoclinic pseudosymmetry
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2124
_journal_page_last               2126
_journal_paper_doi               10.1107/S0108270199010161
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C22 H24 O2'
_chemical_formula_weight         320.41
_chemical_name_systematic
;
rac-(3R,5S)-5-(1-cyclopropyl-1-methyl-ethyl)-3,5-diphenyl-dihydrofuran-2-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.317(10)
_cell_angle_beta                 85.702(18)
_cell_angle_gamma                89.375(10)
_cell_formula_units_Z            4
_cell_length_a                   8.4311(12)
_cell_length_b                   14.505(2)
_cell_length_c                   15.609(3)
_cell_measurement_reflns_used    165
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1823.3(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1996b)'
_computing_publication_material  'CIF in SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS96 (Sheldrick, 1996a)'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Siemens SMART'
_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  0.074
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23262
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  540
_diffrn_standards_number         282
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.275
_refine_ls_extinction_coef       0.0059(10)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.708
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         8657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.708
_refine_ls_R_factor_all          0.151
_refine_ls_R_factor_gt           0.097
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.03P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.147
_reflns_number_gt                5776
_reflns_number_total             8657
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ka1338.cif
_cod_data_source_block           hm
_cod_original_cell_volume        1823.2(5)
_cod_database_code               2009298