Information card for entry 4021545

Structure parameters

• Common name: compound12
• Chemical name: (4S)-4-benzyl-3-[(3S)-spiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane] -5-en-3-ylcarbonyl]-1,3-oxazolidin-2-one
• Formula: C20 H21 N O3
• Calculated formula: C20 H21 N O3
• SMILES: [C@H]1(C2([C@@H]3C=C[C@H]1C3)CC2)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
• 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: 6.266 ± 0.0011 Å
• b: 11.757 ± 0.002 Å
• c: 23.212 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1710.1 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0535
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No