Information card for entry 2015864

Structure parameters

• Common name: (1R,2S,3S,4R,5R,6S,7R/S,8S,11S)-myo-inositol-1,2-camphor acetal trihydrate
• Chemical name: 5,6-(1,7,7-trimethylbicyclo[2.2.1]heptane-2,2-diyldioxy)benzene-1,2,3,4-tetrol
• Formula: C16 H32 O9
• Calculated formula: C16 H32 O9
• SMILES: O[C@@H]1[C@@H]2O[C@@]3(O[C@@H]2[C@H]([C@@H]([C@H]1O)O)O)C[C@H]1C([C@]3(C)CC1)(C)C.O.O.O
• Title of publication: Cocrystallization and configurations of <i>myo</i>-inositol-1,2-<small>L</small>-camphor acetals in two crystal structures
• Authors of publication: Gainsford, Graeme J.; Baars, Sylvia M.; Falshaw, Andrew
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o169 - o172
• a: 13.1708 ± 0.0017 Å
• b: 6.9513 ± 0.0009 Å
• c: 20.737 ± 0.003 Å
• α: 90°
• β: 97.899 ± 0.002°
• γ: 90°
• Cell volume: 1880.5 ± 0.4 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes