Correlation of Intermolecular Acyl Transfer Reactivity with Noncovalent Lattice Interactions in Molecular Crystals: Toward Prediction of Reactivity of Organic Molecules in the Solid State.
Krishnaswamy, Shobhana; Shashidhar, Mysore S.; The Journal of organic chemistry 83 (2018) 3952–3959; doi:10.1021/acs.joc.8b00293

data_4035481
_publ_section_title
;
 Correlation of Intermolecular Acyl Transfer Reactivity with Noncovalent
 Lattice Interactions in Molecular Crystals: Toward Prediction of
 Reactivity of Organic Molecules in the Solid State.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3952
_journal_page_last               3959
_journal_paper_doi               10.1021/acs.joc.8b00293
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety         'C23 H22 O8'
_chemical_formula_sum            'C23 H22 O8'
_chemical_formula_weight         426.40
_chemical_name_systematic
;
'2,6-di-O-(4-toluoyl) myo-inositol 1,3,5-orthoformate' 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   mixed
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_cell_angle_beta                 98.891(4)
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_cell_formula_units_Z            2
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_cell_length_b                   11.558(3)
_cell_length_c                   13.858(3)
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_cell_measurement_theta_max      21.10
_cell_measurement_theta_min      2.79
_cell_volume                     1026.6(4)
_computing_cell_refinement       'BRUKER SAINT'
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_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'Phi and Omega Scan'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_max         24.989
_diffrn_reflns_theta_min         1.860
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  1.000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Sadabs'
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_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       'thin plate'
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.2077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              2381
_shelx_hkl_checksum              62530