(<i>R</i>)-3-(<i>tert</i>-Butoxycarbonyl)-5-methyl-1,2,3-oxathiazolidine 2,2-dioxide
Laus, Gerhard; Wurst, Klaus; Nerdinger, Sven; Richter, Frank; Schottenberger, Herwig; IUCrData 2 (2017) x170869–; doi:10.1107/S2414314617008690

data_1546665
_publ_section_title
;
 (<i>R</i>)-3-(<i>tert</i>-Butoxycarbonyl)-5-methyl-1,2,3-oxathiazolidine
 2,2-dioxide
;
_journal_coeditor_code           HB4152
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x170869
_journal_paper_doi               10.1107/S2414314617008690
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C8 H15 N O5 S'
_chemical_formula_moiety         'C8 H15 N O5 S'
_chemical_formula_sum            'C8 H15 N O5 S'
_chemical_formula_weight         237.27
_chemical_name_systematic
'(<i>R</i>)-3-(<i>tert</i>-Butoxycarbonyl)-5-methyl-1,2,3-oxathiazolidine 2,2-dioxide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.6400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4093(3)
_cell_length_b                   10.5822(4)
_cell_length_c                   12.2844(5)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.5
_cell_volume                     1165.66(7)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi layered optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33847
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.494
_diffrn_reflns_theta_min         2.271
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.279
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1855 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       0.0255(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4342
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+0.3902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                4094
_reflns_number_total             4342
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4152sup1.cif
_cod_data_source_block           I
_cod_database_code               1546665
_cod_database_fobs_code          1546665
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.994
_shelx_hkl_checksum              61376
_shelx_res_checksum              18047