Information card for entry 2101209

Structure parameters

• Chemical name: 5-acetyl-1,1,2,3,6-pentamethylindan
• Formula: C16 H22 O
• Calculated formula: C5.33333 H7.33333 O0.333333
• SMILES: C1([C@@H]([C@H](c2cc(c(cc12)C)C(=O)C)C)C)(C)C.C1([C@H]([C@@H](c2cc(c(cc12)C)C(=O)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: 7.476 ± 0.008 Å
• b: 13.093 ± 0.002 Å
• c: 14.492 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1418.5 ± 1.5 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P 21 c n
• Hall space group symbol: P -2n 2a
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for all reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.089
• Goodness-of-fit parameter for all reflections: 0.198
• Goodness-of-fit parameter for significantly intense reflections: 0.198
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No