Information card for entry 7153433

Structure parameters

• Formula: C13 H9 N3 O2
• Calculated formula: C13 H9 N3 O2
• SMILES: C1(=O)C(=N\Nc2ccccc2)/C(=O)n2cccc12
• Title of publication: Pyrrolizine-1,3-dione.
• Authors of publication: McNab, Hamish; Montgomery, James; Parsons, Simon; Tredgett, David G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 19
• Pages of publication: 4383 - 4387
• a: 6.1911 ± 0.0003 Å
• b: 7.8957 ± 0.0004 Å
• c: 21.7772 ± 0.001 Å
• α: 90°
• β: 91.924 ± 0.003°
• γ: 90°
• Cell volume: 1063.94 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0589
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections: 0.1205
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No