Information card for entry 2018990

Structure parameters

• Chemical name: 3,4,6a,7,10,10a-Fexahydro-7,10-epoxypyrimido[2,1-<i>a</i>]isoindol-6(2<i>H</i>)-one
• Formula: C11 H12 N2 O2
• Calculated formula: C11 H12 N2 O2
• SMILES: C1CCN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]3C2=N1)O4.C1CCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=N1)O4
• 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: 4.916 ± 0.002 Å
• b: 8.998 ± 0.003 Å
• c: 21.604 ± 0.006 Å
• α: 90°
• β: 94.445 ± 0.007°
• γ: 90°
• Cell volume: 952.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0398
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes