Information card for entry 4036250

Structure parameters

• Formula: C18 H30 N2 O4
• Calculated formula: C18 H30 N2 O4
• SMILES: O=C(OC(C)(C)C)N[C@H]1[C@@H]2C([C@@H]2[C@@H](NC(=O)OC(C)(C)C)C1)C=C
• Title of publication: Preparation of Vinylcyclopropanes by Sodium Mediated Reductive Isomerization of Methylenecyclopropanes.
• Authors of publication: Le Jeune, Karel; Chevallier-Michaud, Sabine; Gatineau, David; Giordano, Laurent; Tenaglia, Alphonse; Clavier, Hervé
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 17
• Pages of publication: 8821 - 8829
• a: 8.9865 ± 0.0004 Å
• b: 19.5582 ± 0.0008 Å
• c: 11.7897 ± 0.0004 Å
• α: 90°
• β: 91.441 ± 0.004°
• γ: 90°
• Cell volume: 2071.5 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.2391
• Weighted residual factors for all reflections included in the refinement: 0.2509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No