Information card for entry 2015863

Structure parameters

• Common name: (1S,2R,3R,4S,5S,6R,7S,8S,11S)-myo-inositol-1,2-camphor acetal
• Chemical name: 5,6-(1,7,7-trimethylbicyclo[2.2.1]heptane-2,2-diyldioxy)benzene-1,2,3,4-tetrol
• Formula: C16 H26 O6
• Calculated formula: C16 H26 O6
• SMILES: O1[C@H]2[C@@H](OC31[C@]1(CC[C@@H](C3)C1(C)C)C)[C@H](O)[C@@H](O)[C@H](O)[C@H]2O
• 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: 12.7 ± 0.003 Å
• b: 6.9721 ± 0.0017 Å
• c: 18.422 ± 0.005 Å
• α: 90°
• β: 107.275 ± 0.003°
• γ: 90°
• Cell volume: 1557.6 ± 0.7 ų
• Cell temperature: 169 ± 2 K
• Ambient diffraction temperature: 169 ± 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: 0.1049
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes