(7a<i>S</i>)-(–)-Dimethyl(1-oxido-3-oxo-5,6,7,7a-tetrahydro-3<i>H</i>-pyrrolizin-2-yl)sulfonium
Gutiérrez-Lazcano, Leonardo; Terán, Joel L.; Juárez, Jorge R.; Flores-Alamo, Marcos; Mendoza, Angel; Acta Crystallographica Section E 68 (2012) o752–; doi:10.1107/S1600536812003601

data_2233736
_publ_section_title
;
 (7a<i>S</i>)-(--)-Dimethyl(1-oxido-3-oxo-5,6,7,7a-tetrahydro-3<i>H</i>-pyrrolizin-2-yl)sulfonium
;
_journal_coeditor_code           BT5793
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o752
_journal_paper_doi               10.1107/S1600536812003601
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C9 H13 N O2 S'
_chemical_formula_moiety         'C9 H13 N O2 S'
_chemical_formula_sum            'C9 H13 N O2 S'
_chemical_formula_weight         199.26
_chemical_name_systematic
;
(7a<i>S</i>)-(--)-Dimethyl(1-oxido-3-oxo-5,6,7,7a-tetrahydro-3<i>H</i>-
pyrrolizin-2-yl)sulfonium
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8761(3)
_cell_length_b                   9.0858(5)
_cell_length_c                   17.7107(9)
_cell_measurement_reflns_used    4129
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25.9943
_cell_measurement_theta_min      3.4619
_cell_volume                     945.56(9)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2002)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 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      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Xcalibur Atlas Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6356
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.4601
_exptl_crystal_size_mid          0.3298
_exptl_crystal_size_min          0.0731
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.255
_refine_ls_abs_structure_details 'Flack (1983), with 758 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.07(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0385P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                1736
_reflns_number_total             1873
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5793.cif
_cod_data_source_block           I
_cod_database_code               2233736
_cod_database_fobs_code          2233736