Information card for entry 4021487

Structure parameters

• Formula: C23 H23 N O3
• Calculated formula: C23 H23 N O3
• SMILES: O=C([C@]1([C@@H]([C@](OC(=O)c2ccccc2)(CCC1)C)C)C#N)c1ccccc1.O=C([C@@]1([C@H]([C@@](OC(=O)c2ccccc2)(CCC1)C)C)C#N)c1ccccc1
• 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: 19.047 ± 0.004 Å
• b: 16.454 ± 0.004 Å
• c: 12.525 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3925 ± 3 ų
• Cell temperature: 294.2 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: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 2.168
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No