Information card for entry 4102522

Structure parameters

• Chemical name: 1-(1-Acetoxy-2-methylpropenyl)-2-dimethylcarbamoylcyclopropanecarboxylic acid methyl ester
• Formula: C14 H21 N O5
• Calculated formula: C14 H21 N O5
• SMILES: O(C(=C(C)C)[C@@]1([C@@H](C1)C(=O)N(C)C)C(=O)OC)C(=O)C.O(C(=C(C)C)[C@]1([C@H](C1)C(=O)N(C)C)C(=O)OC)C(=O)C
• Title of publication: Cationic Rhodium(I) Complex-Catalyzed [3 + 2] and [2 + 1] Cycloadditions of Propargyl Esters with Electron-Deficient Alkynes and Alkenes
• Authors of publication: Yu Shibata; Keiichi Noguchi; Ken Tanaka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 7896 - 7898
• a: 15.6993 ± 0.0004 Å
• b: 6.8584 ± 0.0002 Å
• c: 28.0209 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3017.07 ± 0.15 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1776
• Residual factor for significantly intense reflections: 0.1264
• Weighted residual factors for significantly intense reflections: 0.278
• Weighted residual factors for all reflections included in the refinement: 0.32
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No