Crystal structure of (2<i>R</i>*,3a<i>R</i>*)-2-phenylsulfonyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-<i>b</i>]isoxazole
Hernández, Yaiza; Marcos, Isidro; Garrido, Narciso M.; Sanz, Francisca; Diez, David; Acta Crystallographica Section E 73 (2017) 85–87; doi:10.1107/S2056989016019952

data_2241990
_publ_section_title
;
 Crystal structure of
 (2<i>R</i>*,3a<i>R</i>*)-2-phenylsulfonyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-<i>b</i>]isoxazole
;
_journal_coeditor_code           RZ5200
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              85
_journal_page_last               87
_journal_paper_doi               10.1107/S2056989016019952
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C12 H15 N O3 S'
_chemical_formula_moiety         'C12 H15 N O3 S'
_chemical_formula_sum            'C12 H15 N O3 S'
_chemical_formula_weight         253.31
_chemical_name_systematic
(2<i>R</i>*,3a<i>R</i>*)-2-Phenylsulfonyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-<i>b</i>]isoxazole
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 97.754(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5730(4)
_cell_length_b                   5.4443(2)
_cell_length_c                   18.2266(6)
_cell_measurement_reflns_used    1548
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      66.1
_cell_measurement_theta_min      8.7
_cell_volume                     1236.22(7)
_computing_cell_refinement
;
SAINT (Bruker 2006)
;
_computing_data_collection
;
APEX2 (Bruker 2006)
;
_computing_data_reduction
;
SAINT (Bruker 2006)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
SHELXTL/PC (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9571
_diffrn_reflns_theta_full        66.77
_diffrn_reflns_theta_max         66.77
_diffrn_reflns_theta_min         8.50
_exptl_absorpt_coefficient_mu    2.311
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0480P)^2^+0.5869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                1949
_reflns_number_total             2074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            rz5200sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2241990
_cod_database_fobs_code          2241990