Information card for entry 4021488

Structure parameters

• Formula: C13 H19 N O5
• Calculated formula: C13 H19 N O5
• SMILES: O=C(OC)[C@]1([C@@H]([C@](OC(=O)OC)(CCC1)C)C)C#N.O=C(OC)[C@@]1([C@H]([C@@](OC(=O)OC)(CCC1)C)C)C#N
• 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: 7.647 ± 0.002 Å
• b: 12.894 ± 0.005 Å
• c: 7.616 ± 0.004 Å
• α: 93.83 ± 0.04°
• β: 96.96 ± 0.03°
• γ: 105.74 ± 0.02°
• Cell volume: 713.6 ± 0.5 ų
• Cell temperature: 29 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: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.353
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No