2-Isopropyl-5-methylcyclohexyl 5-acetoxy-1,3-oxathiolane-2-carboxylate
Dutkiewicz, Grzegorz; Chidan Kumar, C. S.; Yathirajan, H. S.; Mayekar, A. N.; Kubicki, Maciej; Acta Crystallographica Section E 65 (2009) o3169–; doi:10.1107/S1600536809046492

data_2224334
_publ_section_title
;
 2-Isopropyl-5-methylcyclohexyl 5-acetoxy-1,3-oxathiolane-2-carboxylate
;
_journal_coeditor_code           JH2112
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3169
_journal_paper_doi               10.1107/S1600536809046492
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C16 H26 O5 S'
_chemical_formula_moiety         'C16 H26 O5 S'
_chemical_formula_sum            'C16 H26 O5 S'
_chemical_formula_weight         330.43
_chemical_name_systematic
;
2-Isopropyl-5-methylcyclohexyl 5-acetoxy-1,3-oxathiolane-2-carboxylate
;
_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'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3290(10)
_cell_length_b                   13.8670(10)
_cell_length_c                   23.490(2)
_cell_measurement_reflns_used    3953
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      75.2711
_cell_measurement_theta_min      3.0424
_cell_volume                     1735.8(4)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2009))'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009))'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009))'
_computing_molecular_graphics
'Stereochemical Workstation Operation Manual (Siemens, 1989)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 5.2679
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Sapphire2 large Be window'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11503
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.84
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.180
_refine_ls_abs_structure_details 'Flack (1983), 1435 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.04(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.026P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0533
_reflns_number_gt                3175
_reflns_number_total             3632
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2112.cif
_cod_data_source_block           I
_cod_database_code               2224334
_cod_database_fobs_code          2224334