5-<i>tert</i>-Butyl-5-methyl-1,3,2-dioxathiane 2,2-Dioxide
Hellier, D. G.; Motevalli, M.; Acta Crystallographica Section C 51 (1995) 1701–1703; doi:10.1107/S0108270193012314

data_2003790
_publ_section_title
;
 5-<i>tert</i>-Butyl-5-methyl-1,3,2-dioxathiane 2,2-Dioxide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1701
_journal_page_last               1703
_journal_paper_doi               10.1107/S0108270193012314
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C8 H16 O4 S'
_chemical_formula_weight         208.27
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6790(10)
_cell_length_b                   11.3100(10)
_cell_length_c                   7.8470(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    238(5)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      11
_cell_volume                     1036.51(18)
_computing_cell_refinement       'CAD4/PC software'
_computing_data_collection       'CAD4/PC software'
_computing_data_reduction        'CAD4/PC software'
_computing_molecular_graphics    'PLUTON (spek, 1993)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 four-circle'
_diffrn_measurement_method       2\q,\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0023
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1231
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      1.34
_exptl_crystal_density_method    'flotation in ?'
_exptl_crystal_description       'transparent rhombic'
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.096
_refine_diff_density_min         -0.129
_refine_ls_abs_structure_Flack   -0.21(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.011
_refine_ls_goodness_of_fit_obs   1.017
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_restrained_S_obs      1.017
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_obs          0.0248
_refine_ls_shift/esd_max         -0.158
_refine_ls_shift/esd_mean        0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0224P)^2^+0.4095P] where
P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0574
_refine_ls_wR_factor_obs         0.0570
_reflns_number_observed          896
_reflns_number_total             1231
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            hu1071.cif
_cod_data_source_block           qmcds1
_cod_original_cell_volume        1036.5(2)
_cod_database_code               2003790