Information card for entry 1504774

Structure parameters

• Common name: (S)-1-(1,3-dioxoisoindolin-2-yl)-3, 4-dimethylcyclohex-3-enecarbaldehyde
• Formula: C17 H17 N O3
• Calculated formula: C17 H17 N O3
• SMILES: O=C[C@@]1(N2C(=O)c3c(C2=O)cccc3)CC(=C(CC1)C)C
• Title of publication: Organocatalytic enantioselective Diels-Alder reaction of dienes with alpha-(N,N-Diacylamino)acroleins.
• Authors of publication: Ishihara, Kazuaki; Nakano, Kazuhiko; Akakura, Matsujiro
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 13
• Pages of publication: 2893 - 2896
• a: 18.719 ± 0.004 Å
• b: 7.5043 ± 0.0015 Å
• c: 20.494 ± 0.004 Å
• α: 90°
• β: 98.693 ± 0.004°
• γ: 90°
• Cell volume: 2845.8 ± 1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No