Information card for entry 4021480

Structure parameters

• Formula: C12 H19 N O
• Calculated formula: C12 H19 N O
• SMILES: O[C@]1([C@H]([C@@](CCC1)(C#N)CC=C)C)C.O[C@@]1([C@@H]([C@](CCC1)(C#N)CC=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: 7.605 ± 0.002 Å
• b: 13.704 ± 0.003 Å
• c: 6.018 ± 0.002 Å
• α: 95.95 ± 0.02°
• β: 105.14 ± 0.02°
• γ: 83.64 ± 0.02°
• Cell volume: 599.8 ± 0.3 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.885
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No