Reactivity Controlled by Lattice Interactions in Crystal: Intermolecular Acyl Transfer in (\±)-2,4-Di-O-benzoyl-myo-inositol 1,3,5-Orthoformate
Thoniyot Praveen; Uttamkumar Samanta; Tanya Das; Mysore S. Shashidhar; Pinak Chakrabarti; Journal of the American Chemical Society 120 (1998) 3842–3845; doi:10.1021/ja9731332

data_4116720
_publ_contact_author
; Shashidhar, Mysore S. 
 Division of Organic Chemistry(Synthesis) 
 National Chemical Laboratory
 Pune 411008, India
;
_publ_contact_author_email       pathak@ems.ncl.res.in
_publ_contact_author_fax         91-212-335153
_publ_contact_author_phone       91-212-335153
_publ_section_title
;
 Reactivity Controlled by Lattice Interactions in Crystal: Intermolecular
 Acyl Transfer in (\+-)-2,4-Di-O-benzoyl-myo-inositol 1,3,5-Orthoformate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3842
_journal_page_last               3845
_journal_paper_doi               10.1021/ja9731332
_journal_volume                  120
_journal_year                    1998
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C16 H16 O8'
_chemical_formula_sum            'C16 H16 O8'
_chemical_formula_weight         336.29
_chemical_melting_point          471
_chemical_name_systematic
;
 (+-)-2-benzoyl-4-O-acetyl-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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                101.29(2)
_cell_angle_beta                 102.87(2)
_cell_angle_gamma                90.46(2)
_cell_formula_units_Z            2
_cell_length_a                   8.370(2)
_cell_length_b                   9.473(2)
_cell_length_c                   9.755(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.8
_cell_measurement_theta_min      14.3
_cell_volume                     738.4(3)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NRCVAX (PC version) (Gabe, E.J. et al, 1989)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_publication_material  'SHELXL-93 and Microsoft word 6.0'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'NRCVAX (PC version)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0077
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2187
_diffrn_reflns_theta_max         23.46
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       prism
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.75
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.057
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_hydrogen_treatment    'not refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_obs          0.0466
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+0.5070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1325
_refine_ls_wR_factor_obs         0.1296
_reflns_number_observed          1977
_reflns_number_total             2187
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9731332_1.cif
_cod_data_source_block           (2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+0.5070P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+0.5070P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4116720