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_2015864
_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_moiety         'C16 H26 O6, 3(H2 O)'
_chemical_formula_sum            'C16 H32 O9'
_chemical_formula_weight         368.42
_chemical_name_common
;
(1R,2S,3S,4R,5R,6S,7R/S,8S,11S)-myo-inositol-1,2-camphor acetal trihydrate
;
_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                 97.899(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1708(17)
_cell_length_b                   6.9513(9)
_cell_length_c                   20.737(3)
_cell_measurement_reflns_used    4457
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.98
_cell_volume                     1880.5(4)
_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      163(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker P4 CCD area-detector'
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11666
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         3205
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                2697
_reflns_number_total             3205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gz3065.cif
_cod_data_source_block           B
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2015864
_cod_database_fobs_code          2015864