Information card for entry 4021723

Structure parameters

• Chemical name: 1-(1-tert-Butyl-1-methoxy-2,2-dimethyl-propyl)-2-isopropyl-benzene 4
• Formula: C19 H32 O
• Calculated formula: C19 H32 O
• Title of publication: Structure, Conformation, and Stereodynamics of the Atropisomers of Highly Hindered Benzyl Ethers
• Authors of publication: Daniele Casarini; Carmine Coluccini; Lodovico Lunazzi; Andrea Mazzanti
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 4490 - 4496
• a: 14.6581 ± 0.0011 Å
• b: 12.0535 ± 0.0009 Å
• c: 9.6751 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1709.4 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No