(1<i>R</i>,2<i>S</i>,5<i>R</i>)-(–)-Menthyl (<i>S</i>)-2-(methoxycarbonyl)benzenesulfinate
Altamura, Maria; Guidi, Antonio; Jierry, Loic; Paoli, Paola; Rossi, Patrizia; Acta Crystallographica Section E 69 (2013) o731–; doi:10.1107/S1600536813009112

data_2238097
_publ_section_title
;
 (1<i>R</i>,2<i>S</i>,5<i>R</i>)-(--)-Menthyl
 (<i>S</i>)-2-(methoxycarbonyl)benzenesulfinate
;
_journal_coeditor_code           YK2089
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o731
_journal_paper_doi               10.1107/S1600536813009112
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C18 H26 O4 S'
_chemical_formula_moiety         'C18 H26 O4 S'
_chemical_formula_sum            'C18 H26 O4 S'
_chemical_formula_weight         338.45
_chemical_name_systematic
;
(1<i>R</i>,2<i>S</i>,5<i>R</i>)-(-)-Menthyl
(<i>S</i>)-2-(methoxycarbonyl)benzenesulfinate
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.176(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7918(2)
_cell_length_b                   9.3938(2)
_cell_length_c                   10.6998(2)
_cell_measurement_reflns_used    3618
_cell_measurement_temperature    150
_cell_measurement_theta_max      64.5934
_cell_measurement_theta_min      4.4681
_cell_volume                     911.39(3)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur PX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4681
_diffrn_reflns_theta_full        64.78
_diffrn_reflns_theta_max         64.78
_diffrn_reflns_theta_min         4.46
_exptl_absorpt_coefficient_mu    1.716
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.224
_refine_ls_abs_structure_details 'Flack (1983), 767 Friedel pairs'
_refine_ls_abs_structure_Flack   0.038(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2354
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0533P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                2115
_reflns_number_total             2354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            yk2089.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2238097
_cod_database_fobs_code          2238097