Information card for entry 2101210

Structure parameters

• Chemical name: 5-acetyl-1,1,3,3,6-pentymethylindan
• Formula: C16 H22 O
• Calculated formula: C16 H22 O
• SMILES: CC(=O)c1cc2c(cc1C)C(CC2(C)C)(C)C
• Title of publication: Crystal studies of musk compounds. VIII. Structures of five homologues of musk phantolid
• Authors of publication: De Ridder, Dirk J.A.^3^; Čapková, Pavla^4^; Hatjisymeon, Kostas^5^; Fraanje, Jan; Schenk, Henk
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 5
• Pages of publication: 607 - 616
• a: 11.674 ± 0.001 Å
• b: 11.298 ± 0.001 Å
• c: 32.89 ± 0.005 Å
• α: 90°
• β: 94.91 ± 0.02°
• γ: 90°
• Cell volume: 4322 ± 0.9 ų
• Cell temperature: 253 K
• Ambient diffraction temperature: 253 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: 0.083
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for all reflections: 0.109
• Weighted residual factors for significantly intense reflections: 0.109
• Goodness-of-fit parameter for all reflections: 0.343
• Goodness-of-fit parameter for significantly intense reflections: 0.343
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No