Information card for entry 4021490

Structure parameters

• Formula: C13 H21 N O
• Calculated formula: C13 H21 N O
• SMILES: O[C@@]1([C@@H]([C@](CCC1)(C#N)CCC=C)C)C.O[C@]1([C@H]([C@@](CCC1)(C#N)CCC=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: 7.5391 ± 0.0009 Å
• b: 14.678 ± 0.002 Å
• c: 6.046 ± 0.001 Å
• α: 90.52 ± 0.01°
• β: 105.22 ± 0.01°
• γ: 91.55 ± 0.01°
• Cell volume: 645.2 ± 0.2 ų
• Cell temperature: 294.2 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: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.694
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No