(2<i>S</i>)-2-[(2<i>S</i>*,5<i>R</i>*,6<i>R</i>*)-5,6-Dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-[(<i>S</i>)-1,1-dimethylethylsulfonyl]aziridine
Moragas Solà, Toni; Lewis, William; Bettigeri, Sampada V.; Stockman, Robert A.; Forbes, David C.; Acta Crystallographica Section E 66 (2010) o3335–; doi:10.1107/S1600536810048816

data_2228361
_publ_section_title
;
 (2<i>S</i>)-2-[(2<i>S</i>*,5<i>R</i>*,6<i>R</i>*)-5,6-Dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-[(<i>S</i>)-1,1-dimethylethylsulfonyl]aziridine
;
_journal_coeditor_code           HB5738
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3335
_journal_paper_doi               10.1107/S1600536810048816
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H27 N O6 S'
_chemical_formula_moiety         'C14 H27 N O6 S'
_chemical_formula_sum            'C14 H27 N O6 S'
_chemical_formula_weight         337.43
_chemical_name_systematic
;
(2<i>S</i>)-2-[(2<i>S</i>*,5<i>R</i>*,6<i>R</i>*)-5,6-Dimethoxy-5,6-
dimethyl-1,4-dioxan-2-yl]-1-[(<i>S</i>)-1,1-dimethylethylsulfonyl]aziridine
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'publCIF editing of SHELXL-97 created file'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.0961(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.31483(9)
_cell_length_b                   10.31672(10)
_cell_length_c                   10.33015(11)
_cell_measurement_reflns_used    44949
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      73.25
_cell_measurement_theta_min      4.28
_cell_volume                     885.976(16)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)
;
_computing_molecular_graphics    '<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova, single source at offset, Atlas'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            48647
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         73.40
_diffrn_reflns_theta_min         4.28
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.861
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[<i>CrysAlis PRO</i> (Oxford Diffraction, 2010); analytical numeric
absorption
correction using a multifaceted crystal model (Clark & Reid, 1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       slab
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.95
_exptl_crystal_size_mid          0.67
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.355
_refine_ls_abs_structure_details 'Flack (1983), 1653 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.009(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3548
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0774P)^2^+0.1298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                3532
_reflns_number_total             3548
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5738.cif
_cod_data_source_block           I
_cod_original_cell_volume        885.977(16)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2228361
_cod_database_fobs_code          2228361