Information card for entry 2108584

Structure parameters

• Chemical name: 10-oxa-4-azatricyclo[5.2.1.0^{2,6}^]dec-8-ene-3,5-dione
• Formula: C8 H7 N O3
• Calculated formula: C8 H7 N O3
• SMILES: O=C1NC(=O)[C@H]2[C@@H]1[C@H]1O[C@@H]2C=C1
• Title of publication: Interplay between packing, dimer interaction energy and morphology in a series of tricyclic imide crystals
• Authors of publication: Malinska, Maura; Kieliszek, Aleksandra; Kozioł, Anna E.; Mirosław, Barbara; Woźniak, Krzysztof
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 2
• a: 8.7958 ± 0.0002 Å
• b: 7.5909 ± 0.0002 Å
• c: 10.8134 ± 0.0003 Å
• α: 90°
• β: 104.722 ± 0.001°
• γ: 90°
• Cell volume: 698.29 ± 0.03 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0309
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.28
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes