2,4,6-Tri-<i>O</i>-benzyl-<i>myo</i>-inositol
Graingeot, V.; Brigando, C.; Benlian, D.; Acta Crystallographica Section C 52 (1996) 2283–2285; doi:10.1107/S0108270196004684

data_2005323
_publ_section_title
;
 2,4,6-Tri-<i>O</i>-benzyl-<i>myo</i>-inositol
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2283
_journal_page_last               2285
_journal_paper_doi               10.1107/S0108270196004684
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C27 H30 O6'
_chemical_formula_structural     'C27 H30 O6'
_chemical_formula_sum            'C27 H30 O6'
_chemical_formula_weight         450.5
_chemical_melting_point          357.6(5)
_chemical_name_systematic
;
2,4,6-tri-O-benzyl-myo-inositol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.
_cell_angle_beta                 106.94(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   18.244(6)
_cell_length_b                   5.403(2)
_cell_length_c                   24.480(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     2308.3(15)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'DATARED (P\`epe, 1979)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SDP-Plus (Frenz, 1985)'
_computing_structure_solution    'MULTAN82/11 (Main et al., 1982)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_av_sigmaI/netI    0.021
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            4463
_diffrn_reflns_reduction_process 'SDP system'
_diffrn_reflns_theta_max         24
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.5
_refine_diff_density_max         .256
_refine_diff_density_min         -.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.1
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2547
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.08
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.060
_reflns_number_observed          2547
_reflns_number_total             3607
_reflns_observed_criterion       refl_obs_if_I_>_3_\s(I)
_cod_data_source_file            bk1230.cif
_cod_data_source_block           bk1230
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '84-85 C' was changed to '357.6(5)' -
it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/(\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/(\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2308.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005323