Information card for entry 2101208

Structure parameters

• Chemical name: 5-acetyl-1,1,2,3,3-pentamethylindan
• Formula: C16 H22 O
• Calculated formula: C16 H22 O
• SMILES: C1(C(C(c2cc(ccc12)C(=O)C)(C)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: 8.232 ± 0.002 Å
• b: 11.277 ± 0.001 Å
• c: 15.448 ± 0.003 Å
• α: 90°
• β: 105.15 ± 0.02°
• γ: 90°
• Cell volume: 1384.2 ± 0.5 ų
• Cell temperature: 188 K
• Ambient diffraction temperature: 188 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: 0.056
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.072
• Goodness-of-fit parameter for all reflections: 0.203
• Goodness-of-fit parameter for significantly intense reflections: 0.203
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No