Information card for entry 2108761

Structure parameters

• Chemical name: 10-Oxa-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione
• Formula: C10 H11 N O3
• Calculated formula: C10 H11 N O3
• SMILES: C1(=O)[C@@H]2[C@H]3C=C[C@]([C@@H]2C(=O)N1)(CC)O3.C1(=O)[C@H]2[C@@H]3C=C[C@@]([C@H]2C(=O)N1)(CC)O3
• Title of publication: HAR, TAAM and BODD refinements of model crystal structures using Cu~<i>K</i>α and Mo~<i>K</i>α X-ray diffraction data
• Authors of publication: Wanat, Monika; Malinska, Maura; Gutmann, Matthias J.; Cooper, Richard I.; Wozniak, Krzysztof
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 1
• a: 8.6809 ± 0.0006 Å
• b: 10.8826 ± 0.0007 Å
• c: 9.6214 ± 0.0008 Å
• α: 90°
• β: 90.15 ± 0.009°
• γ: 90°
• Cell volume: 908.94 ± 0.11 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: 0.0953
• Residual factor for significantly intense reflections: 0.0953
• Weighted residual factors for significantly intense reflections: 0.22
• Weighted residual factors for all reflections included in the refinement: 0.22
• Goodness-of-fit parameter for all reflections included in the refinement: 1.563
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No