(3<i>R</i>,6<i>S</i>,7a<i>S</i>)-3-Phenyl-6-(phenylsulfanyl)perhydropyrrolo[1,2-<i>c</i>]oxazol-5-one
Gainsford, Graeme J.; Luxenburger, Andreas; Woolhouse, Anthony D.; Acta Crystallographica Section E 65 (2009) o943–; doi:10.1107/S1600536809011623

data_2221649
_publ_section_title
(3<i>R</i>,6<i>S</i>,7a<i>S</i>)-3-Phenyl-6-(phenylsulfanyl)perhydropyrrolo[1,2-<i>c</i>]oxazol-5-one
_journal_coeditor_code           ER2064
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o943
_journal_paper_doi               10.1107/S1600536809011623
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C18 H17 N O2 S'
_chemical_formula_sum            'C18 H17 N O2 S'
_chemical_formula_weight         311.39
_chemical_name_common
;
(3<i>R</i>,6<i>S</i>,7a<i>S</i>)-3-Phenyl-6-
(phenylsulfanyl)perhydropyrrolo[1,2-<i>c</i>]oxazol-5-one
;
_chemical_name_systematic
;
(2<i>R</i>,5<i>S</i>,7<i>S</i>)-2-phenyl-7-phenylsulfanyl-1-aza-3-
oxabicyclo[3.3.0]octan-8-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                   5.3884(3)
_cell_length_b                   11.2227(7)
_cell_length_c                   25.3308(16)
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    121(2)
_cell_measurement_theta_max      34.43
_cell_measurement_theta_min      3.02
_cell_volume                     1531.81(16)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT and SADABS (Bruker, 2006)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), Mercury (Macrae <i>et al.</i>, 2006)
 and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      121(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type
;
Bruker--Nonius APEXII 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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            45370
_diffrn_reflns_theta_full        34.00
_diffrn_reflns_theta_max         34.00
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.203
_refine_ls_abs_structure_details 'Flack (1983), 2508 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         5948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0528P)^2^+0.1721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                5711
_reflns_number_total             5948
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            er2064.cif
_cod_data_source_block           I
_cod_database_code               2221649
_cod_database_fobs_code          2221649