Dipolar S=O···C=O and C—H···O interactions in the molecular organization of 4,6-di-<i>O</i>-acetyl-2-<i>O</i>-tosyl-<i>myo</i>-inositol 1,3,5-orthoesters
Manoj, K.; Gonnade, R. G.; Bhadbhade, M. M.; Shashidhar, M. S.; Acta Crystallographica Section C 65 (2009) o335–o338; doi:10.1107/S0108270109017211

data_2017193
_publ_section_title
;
 Dipolar S=O&#x00B7;&#x00B7;&#x00B7;C=O and
 C---H&#x00B7;&#x00B7;&#x00B7;O interactions in the molecular
 organization of
 4,6-di-<i>O</i>-acetyl-2-<i>O</i>-tosyl-<i>myo</i>-inositol
 1,3,5-orthoesters
;
_journal_coeditor_code           SF3106
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o335
_journal_page_last               o338
_journal_paper_doi               10.1107/S0108270109017211
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C18 H20 O10 S'
_chemical_formula_moiety         'C18 H20 O10 S'
_chemical_formula_sum            'C18 H20 O10 S'
_chemical_formula_weight         428.40
_chemical_name_systematic
;
4,6-di-<i>O</i>-acetyl-2-<i>O</i>-tosyl-<i>myo</i>-inositol
1,3,5-orthoformate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.4260(10)
_cell_angle_beta                 103.1230(10)
_cell_angle_gamma                99.6600(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5756(6)
_cell_length_b                   11.0381(8)
_cell_length_c                   11.2005(8)
_cell_measurement_reflns_used    4544
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.38
_cell_volume                     991.04(12)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker SMART APEX'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w and \f Scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9864
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.9723
_exptl_absorpt_correction_T_min  0.9010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3581
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+0.3245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                3179
_reflns_number_total             3581
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3106.cif
_cod_data_source_block           I
_cod_database_code               2017193
_cod_database_fobs_code          2017193