Information card for entry 4021477

Structure parameters

• Formula: C10 H17 N O
• Calculated formula: C10 H17 N O
• SMILES: O[C@@]1([C@@H]([C@](CCC1)(C#N)C)C)C
• Title of publication: C-Metalated Nitriles: Electrophile-Dependent Alkylations and Acylations
• Authors of publication: Fraser F. Fleming; Zhiyu Zhang; Guoqing Wei; Omar W. Steward
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 1430 - 1435
• a: 6.2686 ± 0.0009 Å
• b: 8.196 ± 0.001 Å
• c: 6.084 ± 0.002 Å
• α: 111.81 ± 0.01°
• β: 101.01 ± 0.02°
• γ: 110.62 ± 0.01°
• Cell volume: 252.3 ± 0.08 ų
• Cell temperature: 298.2 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.429
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No