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_2016963
_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           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.665(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.813(4)
_cell_length_b                   19.279(5)
_cell_length_c                   5.9801(15)
_cell_measurement_reflns_used    3573
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.58
_cell_volume                     1581.7(7)
_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      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            15127
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.9936
_exptl_absorpt_correction_T_min  0.9784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         2870
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0542P)^2^+0.5516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                2669
_reflns_number_total             2870
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3264.cif
_cod_data_source_block           II
_cod_original_cell_volume        1581.8(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2016963
_cod_database_fobs_code          2016963