Cocrystallization and configurations of <i>myo</i>-inositol-1,2-<small>L</small>-camphor acetals in two crystal structures
Gainsford, Graeme J.; Baars, Sylvia M.; Falshaw, Andrew; Acta Crystallographica Section C 63 (2007) o169–o172; doi:10.1107/S0108270107004416

data_2015863
_publ_section_title
;
 Cocrystallization and configurations of
 <i>myo</i>-inositol-1,2-<small>L</small>-camphor acetals in two
 crystal structures
;
_journal_coeditor_code           GZ3065
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o169
_journal_page_last               o172
_journal_paper_doi               10.1107/S0108270107004416
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H26 O6'
_chemical_formula_moiety         'C16 H26 O6'
_chemical_formula_sum            'C16 H26 O6'
_chemical_formula_weight         314.37
_chemical_name_common
;
(1S,2R,3R,4S,5S,6R,7S,8S,11S)-myo-inositol-1,2-camphor acetal
;
_chemical_name_systematic
5,6-(1,7,7-trimethylbicyclo[2.2.1]heptane-2,2-diyldioxy)benzene-1,2,3,4-tetrol
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.275(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.700(3)
_cell_length_b                   6.9721(17)
_cell_length_c                   18.422(5)
_cell_measurement_reflns_used    2866
_cell_measurement_temperature    169(2)
_cell_measurement_theta_max      24.17
_cell_measurement_theta_min      2.31
_cell_volume                     1557.6(7)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction
;
SAINT  and SADABS (Sheldrick, 2003)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and PLUTON (Spek, 2003)
;
_computing_publication_material
;
SHELXL97 and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      169(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type
;
Bruker-Nonius APEX2 CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8809
_diffrn_reflns_theta_full        26.47
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2953
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.8396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                2026
_reflns_number_total             2953
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            gz3065.cif
_cod_data_source_block           A
_cod_original_cell_volume        1557.7(7)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2015863
_cod_database_fobs_code          2015863