Silver(i) oxide–silver halide mediated alcoholysis of O-benzoyl-myo-inositol 1,3,5-orthoformates: intramolecular assistance by the sulfonyl group
Praveen, Thoniyot; Das, Tanya; Sureshan, Kana M.; Shashidhar, Mysore S.; Samanta, Uttamkumar; Pal, Debnath; Chakrabarti, Pinak; Journal of the Chemical Society, Perkin Transactions 2  (2002) 358–; doi:10.1039/b101476p

data_7204100
_publ_section_title
;
 Silver(i) oxide--silver halide mediated alcoholysis of
 O-benzoyl-myo-inositol 1,3,5-orthoformates: intramolecular assistance
 by the sulfonyl group
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              358
_journal_paper_doi               10.1039/b101476p
_journal_year                    2002
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C22 H20 O8'
_chemical_formula_sum            'C22 H20 O8'
_chemical_formula_weight         412.38
_chemical_melting_point          502.5(5)
_chemical_name_systematic
;
racemic 2,6-di-O-benzoyl-4-O-methyl-myo-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                118.136(6)
_cell_angle_beta                 90.390(7)
_cell_angle_gamma                90.057(6)
_cell_formula_units_Z            4
_cell_length_a                   10.442(4)
_cell_length_b                   14.706(6)
_cell_length_c                   14.775(6)
_cell_measurement_reflns_used    6498
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.032
_cell_measurement_theta_min      2.49
_cell_volume                     2000.7(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'Bruker Smart APEX'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Omega 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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14191
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.639309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.349
_exptl_crystal_size_mid          0.291
_exptl_crystal_size_min          0.246
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0008(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         7019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0606P)^2^+0.6806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1742
_reflns_number_gt                4650
_reflns_number_total             7019
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101476p.txt
_cod_data_source_block           methylether_6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' according to
'/home/adriana/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '502-503 K' was changed to '502.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        2000.8(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204100