Information card for entry 2009742

Structure parameters

• Chemical name: 1,1,2,3,3-pentamethyl-2,3,4,5,6,7-hexahydroinden-4-one
• Formula: C14 H22 O
• Calculated formula: C14 H22 O
• SMILES: C1(C(C(C2=C1CCCC2=O)(C)C)C)(C)C
• Title of publication: Crystal studies of musk compounds. X. 1,1,2,3,3-Pentamethyl-2,3,4,5,6,7-hexahydroinden-4-one
• Authors of publication: De Ridder, Dirk J. A.; Fraanje, Jan; Schenk, Henk; 1,1,2,3,3-pentamethyl-2,3,4,5,6,7-hexahydroinden-4-one
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 5
• Pages of publication: 755 - 757
• a: 13.327 ± 0.001 Å
• b: 7.0693 ± 0.0009 Å
• c: 14.115 ± 0.001 Å
• α: 90°
• β: 104.588 ± 0.009°
• γ: 90°
• Cell volume: 1286.9 ± 0.2 ų
• Cell temperature: 231 K
• Ambient diffraction temperature: 231 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 all reflections: 0.084
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for all reflections: 0.11
• Weighted residual factors for significantly intense reflections: 0.11
• Goodness-of-fit parameter for all reflections: 0.268
• Goodness-of-fit parameter for significantly intense reflections: 0.268
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No