Information card for entry 4021546

Structure parameters

• Common name: compound22
• Chemical name: (3aS,8aR)-3-[(3S)-spiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane] -5-en-3-ylcarbonyl]-3,3a,8,8a-tetrahydro-2H-indeno[1,2-d][1,3]oxazo-2-one
• Formula: C20 H21 N O3
• Calculated formula: C20 H21 N O3
• SMILES: [C@H]1(C2([C@@H]3CC[C@H]1C3)CC2)C(=O)N1C(=O)O[C@H]2[C@@H]1c1c(C2)cccc1
• Title of publication: Asymmetric Diels-Alder Reactions of Chiral Cyclopropylidene Imide Dienophiles: Preparation of gem-Dimethyl- and Spirocyclopropane Norbornyl Carboxylic Acids
• Authors of publication: Jeffrey T. Kuethe; Dalian Zhao; Guy R. Humphrey; Michel Journet; Arlene E. McKeown
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 2192 - 2195
• a: 8.7449 ± 0.0007 Å
• b: 9.1351 ± 0.0008 Å
• c: 20.2771 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1619.8 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No