Information card for entry 4021481

Structure parameters

• Formula: C16 H21 N O
• Calculated formula: C16 H21 N O
• SMILES: O[C@@]1([C@@H]([C@](CCC1)(C#N)Cc1ccccc1)C)C.O[C@]1([C@H]([C@@](CCC1)(C#N)Cc1ccccc1)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: 16.852 ± 0.005 Å
• b: 18.09 ± 0.005 Å
• c: 9.068 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2764 ± 2 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.484
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No