Information card for entry 2009497

Structure parameters

• Chemical name: 1-(1,2,6,7,8,8a-hexahydro-3,6,6,8a-tetramethylacenaphthylen-4-yl)ethan-1-one
• Formula: C18 H24 O
• Calculated formula: C18 H24 O
• SMILES: C1(CCC2(c3c(c(c(cc13)C(=O)C)C)CC2)C)(C)C
• Title of publication: Crystal studies of musk compounds. V. Structure of 1-(1,2,6,7,8,8a-hexahydro-3,6,6,8a-tetramethylacenaphthylen-4-yl)ethan-1-one
• Authors of publication: De Ridder, Dirk J.A.; Goubitz, Kees; Schenk, Henk
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 2
• Pages of publication: 265 - 267
• a: 10.904 ± 0.001 Å
• b: 10.3686 ± 0.0008 Å
• c: 13.887 ± 0.002 Å
• α: 90°
• β: 102.132 ± 0.007°
• γ: 90°
• Cell volume: 1535 ± 0.3 ų
• Cell temperature: 251 K
• Ambient diffraction temperature: 251 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for all reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.067
• Goodness-of-fit parameter for all reflections: 0.14
• Goodness-of-fit parameter for significantly intense reflections: 0.14
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No