Information card for entry 4024004

Structure parameters

• Chemical name: (1R,2S,3R)-methyl 1-cyano-3-(methoxycarbonyloxy)- 2,3-dimethylcyclopentanecarboxylate
• Formula: C12 H17 N O5
• Calculated formula: C12 H17 N O5
• SMILES: [C@@]1([C@@H]([C@](CC1)(C)OC(=O)OC)C)(C#N)C(=O)OC.[C@]1([C@H]([C@@](CC1)(C)OC(=O)OC)C)(C#N)C(=O)OC
• Title of publication: Cyclic Oxonitriles: Stereodivergent Grignard Addition-Alkylations
• Authors of publication: Fraser F. Fleming; Guoqing Wei; Zhiyu Zhang; Omar W. Steward
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5270 - 5275
• a: 7.351 ± 0.0015 Å
• b: 12.071 ± 0.002 Å
• c: 28.875 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2562.2 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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 all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No