(3<i>R</i>,3a<i>S</i>,6a<i>R</i>)-2,5-Dimethyl-3-(5-phenyl-2-thienyl)perhydropyrrolo[3,4-<i>d</i>][1,2]oxazole-4,6-dione
Odabaşoğlu, Mustafa; Özkan, Hamdi; Yıldırır, Yılmaz; Büyükgüngör, Orhan; Acta Crystallographica Section E 64 (2008) o1423–o1424; doi:10.1107/S1600536808020102

data_2219038
_publ_section_title
(3<i>R</i>,3a<i>S</i>,6a<i>R</i>)-2,5-Dimethyl-3-(5-phenyl-2-thienyl)perhydropyrrolo[3,4-<i>d</i>][1,2]oxazole-4,6-dione
_journal_coeditor_code           HK2484
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1423
_journal_page_last               o1424
_journal_paper_doi               10.1107/S1600536808020102
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C17 H16 N2 O3 S'
_chemical_formula_moiety         'C17 H16 N2 O3 S'
_chemical_formula_sum            'C17 H16 N2 O3 S'
_chemical_formula_weight         328.38
_chemical_name_systematic
;
(3<i>R</i>,3a<i>S</i>,6a<i>R</i>)-2,5-Dimethyl-3-(5-phenyl-2-
thienyl)perhydropyrrolo[3,4-<i>d</i>][1,2]oxazole-4,6-dione
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 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                   12.7768(7)
_cell_length_b                   10.9803(6)
_cell_length_c                   11.1069(9)
_cell_measurement_reflns_used    6395
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.83
_cell_volume                     1558.22(17)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       '\w scan rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6395
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.9350
_exptl_absorpt_correction_T_min  0.8893
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.463
_exptl_crystal_size_min          0.270
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.217
_refine_ls_abs_structure_details 'Flack  (1983)'
_refine_ls_abs_structure_Flack   -0.13(8)
_refine_ls_extinction_coef       0.0122(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3332
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0659P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                2899
_reflns_number_total             3332
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2484.cif
_cod_data_source_block           I
_cod_database_code               2219038
_cod_database_fobs_code          2219038