O—H···O-bridged dimers linked <i>via</i> C—H···O and C—H···π interactions in 4,6-di-<i>O</i>-benzyl-<i>myo</i>-inositol 1,3,5-orthoformate
K. Manoj; S. Devaraj; R. G. Gonnade; M. M. Bhadbhade; M. S. Shashidhar; Acta Crystallographica Section C 61 (2005) o628–o630; doi:10.1107/S0108270105029422

data_2015100
_publ_section_title
;
 O---H&#x00B7;&#x00B7;&#x00B7;O-bridged dimers linked <i>via</i>
 C---H&#x00B7;&#x00B7;&#x00B7;O and C---H&#x00B7;&#x00B7;&#x00B7;\p
 interactions in 4,6-di-<i>O</i>-benzyl-<i>myo</i>-inositol
 1,3,5-orthoformate
;
_journal_coeditor_code           AV1256
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o628
_journal_page_last               o630
_journal_paper_doi               10.1107/S0108270105029422
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C21 H22 O6'
_chemical_formula_moiety         'C21 H22 O6'
_chemical_formula_sum            'C21 H22 O6'
_chemical_formula_weight         370.39
_chemical_name_systematic
;
4,6-di-O-benzyl-myo-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
_cell_angle_alpha                68.849(2)
_cell_angle_beta                 81.453(2)
_cell_angle_gamma                87.433(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0511(11)
_cell_length_b                   10.0953(12)
_cell_length_c                   10.6586(13)
_cell_measurement_reflns_used    4418
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.39
_cell_volume                     898.18(19)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL or SHELXL97? and PLATON'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13398
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9871
_exptl_absorpt_correction_T_min  0.9715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0492P)^2^+0.1889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                2911
_reflns_number_total             3328
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1256.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2015100
_cod_database_fobs_code          2015100