Information card for entry 7104921

Structure parameters

• Chemical name: (all trans)-3,6,7-tri(acetyloxy)-4a,8a-dihydroxyperhydro-2-naphthalenyl acetate
• Formula: C18 H26 O10
• Calculated formula: C18 H26 O10
• SMILES: [C@@H]1([C@@H](CC2(C[C@@H]([C@H](CC2(C1)O)OC(=O)C)OC(=O)C)O)OC(=O)C)OC(=O)C
• Title of publication: Towards a temperature-guided molecular switch: an unusual reversible low-temperature polymorphic phase transition in a conformationally locked environment.
• Authors of publication: Mehta, Goverdhan; Sen, Saikat
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal issue: 40
• Pages of publication: 5981 - 5983
• a: 19.43 ± 0.004 Å
• b: 6.0815 ± 0.0013 Å
• c: 15.994 ± 0.003 Å
• α: 90°
• β: 91.849 ± 0.004°
• γ: 90°
• Cell volume: 1889 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No