Information card for entry 2010343

Structure parameters

• Chemical name: 6-formyl-1,1,2,4,4,7-hexamethyltetralin
• Formula: C17 H24 O
• Calculated formula: C17 H24 O
• SMILES: O=Cc1cc2c(cc1C)C(C)(C)C(CC2(C)C)C
• Title of publication: Crystal studies of musk compounds. XIII. Molecular structures of 6-formyl-1,1,2,4,4,7-hexamethyltetralin (I) and 6-formyl-1,1,4,4,5,7-hexamethyltetralin (2)
• Authors of publication: De Ridder, Dirk J. A.; Fraanje, Jan; Goubitz, Kees; Schenk, Henk
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 1962 - 1966
• a: 8.616 ± 0.003 Å
• b: 10.435 ± 0.002 Å
• c: 16.162 ± 0.004 Å
• α: 90°
• β: 90.63 ± 0.03°
• γ: 90°
• Cell volume: 1453 ± 0.7 ų
• Cell temperature: 245 ± 1 K
• Ambient diffraction temperature: 245 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for all reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.084
• Goodness-of-fit parameter for all reflections: 0.221
• Goodness-of-fit parameter for significantly intense reflections: 0.221
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No