(1<i>R</i>*,3<i>R</i>*,6<i>S</i>*)-3,6-Dihydro-3,6-dimethyl-2-(toluene-4-sulfonyl)-1λ^4^,2-thiazine 1-oxide
Hansen, Lars Kr.; Bayer, Annette; Gautun, Odd R.; Acta Crystallographica Section E 58 (2002) o198–o199; doi:10.1107/S1600536802001320

data_2200852
_publ_section_title
;(1<i>R</i>*,3<i>R</i>*,6<i>S</i>*)-3,6-Dihydro-3,6-dimethyl-2-(toluene-4-sulfonyl)-1\l^4^,2-thiazine
 1-oxide
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o198
_journal_page_last               o199
_journal_paper_doi               10.1107/S1600536802001320
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C13 H17 N O3 S2'
_chemical_formula_moiety         'C13 H17 N O3 S2'
_chemical_formula_sum            'C13 H17 N O3 S2'
_chemical_formula_weight         299.40
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.610(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8136(16)
_cell_length_b                   12.485(2)
_cell_length_c                   11.9359(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     1421.4(4)
_computing_cell_refinement       'CELDIM in CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'XCAD4 (McArdle & Higgins, 1995)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'OSCAIL (McArdle, 1993)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .909
_diffrn_measured_fraction_theta_max .909
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0109
_diffrn_reflns_av_sigmaI/netI    .0155
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2478
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .377
_exptl_absorpt_correction_T_max  .893
_exptl_absorpt_correction_T_min  .828
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'[McArdle & Daly (1999) (ABSCALC in OSCAIL) and North et al. (1986)]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .3
_refine_diff_density_max         .287
_refine_diff_density_min         -.389
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          .0431
_refine_ls_R_factor_gt           .0384
_refine_ls_shift/su_max          .018
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0842P)^2^+0.3859P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1127
_refine_ls_wR_factor_ref         .1171
_reflns_number_gt                1998
_reflns_number_total             2275
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6141.cif
_cod_data_source_block           I
_cod_original_cell_volume        1421.3(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200852
_cod_database_fobs_code          2200852