Information card for entry 2229445

Structure parameters

• Common name: <i>N</i>-(2-aminophenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboximide
• Chemical name: 4-(2-Aminophenyl)-10-oxa-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione
• Formula: C14 H12 N2 O3
• Calculated formula: C14 H12 N2 O3
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)[C@H]1O[C@@H]2C=C1)c1c(N)cccc1.N1(C(=O)[C@@H]2[C@H](C1=O)[C@@H]1O[C@H]2C=C1)c1c(N)cccc1
• Title of publication: 4-(2-Aminophenyl)-10-oxa-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione
• Authors of publication: Li, Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o588
• a: 10.4457 ± 0.0011 Å
• b: 8.8245 ± 0.0009 Å
• c: 13.2114 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1217.8 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes