Information card for entry 2005677

Structure parameters

• Chemical name: 2,2'-spirobitricyclo[3.3.1.1^3,7^]decanyl acetate
• Formula: C21 H30 O2
• Calculated formula: C21 H30 O2
• SMILES: O(C12C3(C4C[C@H](C[C@@H](C1)C4)C2)C1CC2CC(CC3C2)C1)C(=O)C
• Title of publication: A Highly Strained Tertiary Acetate: 2,2'-Spirobiadamant-1-yl Acetate
• Authors of publication: Vaissermann, J.; Lomas, J. S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2837 - 2839
• a: 7.267 ± 0.002 Å
• b: 17.837 ± 0.007 Å
• c: 12.975 ± 0.007 Å
• α: 90°
• β: 98.78 ± 0.03°
• γ: 90°
• Cell volume: 1662.1 ± 1.2 ų
• Cell temperature: 293 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0405
• Goodness-of-fit parameter for significantly intense reflections: 3.55
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No