Information card for entry 2018991

Structure parameters

• Chemical name: 2-(2-Aminoethyl)-3a,4,7,7a-tetrahydro-1<i>H</i>-4,7-epoxyisoindole-1,3(2<i>H</i>)-dione
• Formula: C10 H12 N2 O3
• Calculated formula: C10 H12 N2 O3
• SMILES: NCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1O[C@H]2C=C1
• Title of publication: A comparison of 3,4,6a,7,10,10a-hexahydro-7,10-epoxypyrimido[2,1-<i>a</i>]isoindol-6(2<i>H</i>)-one and 2-(2-aminoethyl)-3a,4,7,7a-tetrahydro-1<i>H</i>-4,7-epoxyisoindole-1,3(2<i>H</i>)-dione: structural and reactivity differences of two homologous tricyclic imides
• Authors of publication: Mitchell, Lauren A.; Stanley, Julie M.; Espinosa De Hoyos, Liliana; Holliday, Bradley J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: 638 - 641
• a: 17.84 ± 0.002 Å
• b: 6.8747 ± 0.0006 Å
• c: 16.2125 ± 0.0017 Å
• α: 90°
• β: 102.419 ± 0.005°
• γ: 90°
• Cell volume: 1941.9 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0606
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes