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_4035480
_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         'C21 H16 I2 O8'
_chemical_formula_sum            'C21 H16 I2 O8'
_chemical_formula_weight         650.14
_chemical_name_systematic
; 
 '2,6-Di-O-(4-iodobenzoyl)-myo-inositol 1,3,5-orthoformate' 
;
_space_group_crystal_system      monoclinic
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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 0.999
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_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.249
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+1.8137P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_original_cell_volume        2087.5(6)
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