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_4035479
_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 H20 O9 S'
_chemical_formula_sum            'C21 H20 O9 S'
_chemical_formula_weight         448.43
_chemical_name_systematic
; 
 '2-O-tosyl-6-O-benzoyl-myo-inositol 1,3,5-orthoformate' 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   mixed
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_cell_angle_beta                 95.573(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.626(5)
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_cell_length_c                   13.719(6)
_cell_measurement_reflns_used    3168
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.19
_cell_volume                     1989.7(15)
_computing_cell_refinement       'BRUKER SAINT'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_max       13
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_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.194
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Sadabs'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       plate
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_refine_diff_density_rms         0.048
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         3484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0849
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+0.4610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1364
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo8b00293_si_002.cif
_cod_data_source_block           8
_cod_original_cell_volume        1989.6(15)
_cod_original_sg_symbol_H-M      'P 21/n'
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_shelx_estimated_absorpt_t_min   0.885
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_shelx_hkl_checksum              40362