(3'<i>S</i>,4<i>R</i>)-3-(3'-Cyclopentyl-3'-phenylpropanoyl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
Lei Nie; Rui Yang; Jing Cheng; Sheng-Jiao Yan; Jun Lin; Acta Crystallographica Section E 62 (2006) o5132–o5133; doi:10.1107/S1600536806042851

data_2211154
_publ_section_title
(3'<i>S</i>,4<i>R</i>)-3-(3'-Cyclopentyl-3'-phenylpropanoyl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
_journal_coeditor_code           OB2085
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5132
_journal_page_last               o5133
_journal_paper_doi               10.1107/S1600536806042851
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C25 H29 N O3'
_chemical_formula_moiety         'C25 H29 N O3'
_chemical_formula_sum            'C25 H29 N O3'
_chemical_formula_weight         391.49
_chemical_melting_point          384
_chemical_name_systematic
(3'S,4R)-3-(3'-Cyclopentyl-3'-phenylpropanoyl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2911(2)
_cell_length_b                   14.0805(3)
_cell_length_c                   15.6118(3)
_cell_measurement_reflns_used    5993
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      1.95
_cell_volume                     2262.21(8)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART APEX-2 CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20251
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.190
_refine_ls_extinction_coef       0.043(6)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3070
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0654P)^2^+0.1915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                2359
_reflns_number_total             3070
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob2085.cif
_cod_data_source_block           I
_cod_database_code               2211154
_cod_database_fobs_code          2211154