Information card for entry 4020307

Structure parameters

• Formula: C12 H18 O
• Calculated formula: C12 H18 O
• SMILES: OC(c1c(cccc1)C(C)C)(C)C
• Title of publication: Stereolabile and Configurationally Stable Atropisomers of Hindered Aryl Carbinols.
• Authors of publication: Daniele Casarini; Carmine Coluccini; Lodovico Lunazzi; Andrea Mazzanti
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 5098 - 5102
• a: 23.3036 ± 0.0009 Å
• b: 23.3036 ± 0.0009 Å
• c: 8.5915 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4665.7 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No