Different interaction motifs of dipolar S=O···C=O contacts that associate diastereomers of 2,4(6)-di-<i>O</i>-benzoyl-6(4)-<i>O</i>-{[(1<i>S</i>)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-ylmethyl]sulfonyl}-<i>myo</i>-inositol 1,3,5-orthoacetate
K. Manoj; R. G. Gonnade; M. M. Bhadbhade; M. S. Shashidhar; Acta Crystallographica Section C 63 (2007) o555–o558; doi:10.1107/S0108270107035858

data_2016161
_publ_section_title
;Different interaction motifs of dipolar S=O&#x00B7;&#x00B7;&#x00B7;C=O
 contacts that associate diastereomers of
 2,4(6)-di-<i>O</i>-benzoyl-6(4)-<i>O</i>-{[(1<i>S</i>)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-ylmethyl]sulfonyl}-<i>myo</i>-inositol
 1,3,5-orthoacetate
;
_journal_coeditor_code           HJ3047
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o555
_journal_page_last               o558
_journal_paper_doi               10.1107/S0108270107035858
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C32 H34 O11 S'
_chemical_formula_moiety         'C32 H34 O11 S'
_chemical_formula_sum            'C32 H34 O11 S'
_chemical_formula_weight         626.65
_chemical_name_systematic
;
2,4(6)-di-O-benzoyl-6(4)-O-{[(1S)-7,7-dimethyl-2-
oxobicyclo[2.2.1]heptan-1-ylmethyl]sulfonyl}-myo-inositol
1,3,5-orthoacetate
;
_space_group_IT_number           1
_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           SHELXL97
_cell_angle_alpha                80.499(3)
_cell_angle_beta                 62.449(2)
_cell_angle_gamma                75.937(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5241(16)
_cell_length_b                   11.6958(16)
_cell_length_c                   12.453(2)
_cell_measurement_reflns_used    5336
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.38
_cell_volume                     1440.8(4)
_computing_cell_refinement       SAINT
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Version 1.5; Macrae <i>et al.</i>,
 2006)
;
_computing_publication_material
;
SHELXTL97 (Sheldrick, 1997), PLATON (Spek, 2003) and publCIF
(Westrip, 2007)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Bruker SMART APEX'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9388
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.9756
_exptl_absorpt_correction_T_min  0.8888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.291
_refine_ls_abs_structure_details 'Flack H D (1983),2944 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         7596
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0711P)^2^+0.3482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                7284
_reflns_number_total             7596
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3047.cif
_cod_data_source_block           I
_cod_database_code               2016161
_cod_database_fobs_code          2016161