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_2017194
_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          'C24 H24 O10 S'
_chemical_formula_moiety         'C24 H24 O10 S'
_chemical_formula_sum            'C24 H24 O10 S'
_chemical_formula_weight         504.49
_chemical_name_systematic
;
4,6-di-<i>O</i>-acetyl-2-<i>O</i>-tosyl-<i>myo</i>-inositol
1,3,5-orthobenzoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.306(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3019(14)
_cell_length_b                   8.2155(10)
_cell_length_c                   23.551(3)
_cell_measurement_reflns_used    2021
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.45
_cell_measurement_theta_min      2.37
_cell_volume                     2379.6(5)
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11497
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.9866
_exptl_absorpt_correction_T_min  0.8784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0516P)^2^+0.5157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                3082
_reflns_number_total             4179
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3106.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P21 /c'
_cod_database_code               2017194
_cod_database_fobs_code          2017194