Information card for entry 7104920

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: CC(=O)O[C@H]1CC2(O)C(C[C@H]([C@@H](C2)OC(=O)C)OC(=O)C)(C[C@@H]1OC(=O)C)O
• 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: 19.991 ± 0.005 Å
• b: 6.0024 ± 0.0015 Å
• c: 16.225 ± 0.004 Å
• α: 90°
• β: 91.13 ± 0.004°
• γ: 90°
• Cell volume: 1946.6 ± 0.8 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0505
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No