Information card for entry 4115422

Structure parameters

• Common name: aplydactone
• Chemical name: (1R,3S,6S,8R,11S)-8-bromo-3,7,7-trimethyltetracyclo[4.4.2.01,6.03,11] dodecan-4-one
• Formula: C15 H21 Br O
• Calculated formula: C15 H21 Br O
• SMILES: Br[C@@H]1CC[C@@]23[C@@]4(C1(C)C)CC(=O)[C@@](C2)([C@@H]3C4)C
• Title of publication: Aplydactone, a New Sesquiterpenoid with an Unprecedented Carbon Skeleton from the Sea Hare Aplysia dactylomela, and Its Cargill-Like Rearrangement
• Authors of publication: Sergey N. Fedorov; Oleg S. Radchenko; Larisa K. Shubina; Anatoly I. Kalinovsky; Andrey V. Gerasimenko; Dmitry Y. Popov; Valentin A. Stonik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 504 - 505
• a: 7.1894 ± 0.0011 Å
• b: 12.3968 ± 0.0019 Å
• c: 7.6376 ± 0.0011 Å
• α: 90°
• β: 93.202 ± 0.003°
• γ: 90°
• Cell volume: 679.64 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No