Information card for entry 2215095

Structure parameters

• Chemical name: 10,11-Dihydroxy-4-azatricyclo[5.2.2.0^2,6^]undec-8-ene-3,5-dione
• Formula: C10 H11 N O4
• Calculated formula: C10 H11 N O4
• SMILES: [C@@H]12[C@H]3C(=O)NC(=O)[C@H]3[C@@H](C=C1)[C@@H]([C@@H]2O)O.[C@H]12[C@@H]3C(=O)NC(=O)[C@@H]3[C@H](C=C1)[C@H]([C@H]2O)O
• Title of publication: 10,11-Dihydroxy-4-azatricyclo[5.2.2.0^2,6^]undec-8-ene-3,5-dione
• Authors of publication: Krawiecka, Mariola; Wawrzycka-Gorczyca, Irena; Galazka, Agnieszka; Kossakowski, Jerzy; Koziol, Anna E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3878 - o3878
• a: 9.524 ± 0.002 Å
• b: 8.111 ± 0.002 Å
• c: 11.586 ± 0.003 Å
• α: 90°
• β: 99.71 ± 0.03°
• γ: 90°
• Cell volume: 882.2 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes