Two modes of O—H···O hydrogen bonding utilized in dimorphs of racemic 6-<i>O</i>-acryloyl-2-<i>O</i>-benzoyl-<i>myo</i>-inositol 1,3,5-orthoformate
Krishnaswamy, Shobhana; Gonnade, Rajesh G.; Bhadbhade, Mohan M.; Shashidhar, Mysore S.; Acta Crystallographica Section C 65 (2009) o54–o57; doi:10.1107/S0108270109000225

data_2016962
_publ_section_title
;
 Two modes of O---H&#x00B7;&#x00B7;&#x00B7;O hydrogen bonding utilized
 in dimorphs of racemic
 6-<i>O</i>-acryloyl-2-<i>O</i>-benzoyl-<i>myo</i>-inositol
 1,3,5-orthoformate
;
_journal_coeditor_code           GD3264
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o54
_journal_page_last               o57
_journal_paper_doi               10.1107/S0108270109000225
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C17 H16 O8'
_chemical_formula_moiety         'C17 H16 O8'
_chemical_formula_sum            'C17 H16 O8'
_chemical_formula_weight         348.30
_chemical_name_systematic
;
6-<i>O</i>-acryloyl-2-<i>O</i>-benzoyl-<i>myo</i>-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           SHELXL97
_cell_angle_alpha                102.2660(10)
_cell_angle_beta                 101.7330(10)
_cell_angle_gamma                94.3340(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8808(6)
_cell_length_b                   9.5502(6)
_cell_length_c                   9.7100(6)
_cell_measurement_reflns_used    3975
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.36
_cell_volume                     781.83(9)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Version 2.1; Macrae <i>et al.</i>,
 2006)
;
_computing_publication_material
;
SHELXTL (Version 6.14; Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker Smart APEX'
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0135
_diffrn_reflns_av_sigmaI/netI    0.0126
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9163
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.9783
_exptl_absorpt_correction_T_min  0.9360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0828P)^2^+0.3438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                2374
_reflns_number_total             2755
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3264.cif
_cod_data_source_block           I
_cod_database_code               2016962
_cod_database_fobs_code          2016962