Information card for entry 7150761

Structure parameters

• Common name: 2-(6-methyl-2-oxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione
• Chemical name: 2-(6-methyl-2-oxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione
• Formula: C14 H14 N2 O3
• Calculated formula: C14 H14 N2 O3
• SMILES: O=C1N[C@@H](CC[C@@H]1N1C(=O)c2ccccc2C1=O)C.O=C1N[C@H](CC[C@H]1N1C(=O)c2ccccc2C1=O)C
• Title of publication: The acyl nitroso Diels‒Alder (ANDA) reaction of sorbate derivatives: an X-ray and 15N NMR study with an application to amino-acid synthesis
• Authors of publication: Bollans, Lee; Bacsa, John; Iggo, Jonathan A.; Morris, Gareth A.; Stachulski, Andrew V.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 21
• Pages of publication: 4531 - 4538
• a: 5.6187 ± 0.001 Å
• b: 17.695 ± 0.003 Å
• c: 12.511 ± 0.002 Å
• α: 90°
• β: 102.957 ± 0.003°
• γ: 90°
• Cell volume: 1212.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0722
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No