Information card for entry 2006691

Structure parameters

• Common name: 6-Nitrophthalide
• Chemical name: 1,3-Dihydro-6-nitrobenzo[c]furan-1-one
• Formula: C8 H5 N O4
• Calculated formula: C8 H5 N O4
• SMILES: C1(=O)OCc2ccc(N(=O)=O)cc12
• Title of publication: 6-Nitrophthalide
• Authors of publication: Bradley, Richard F.; Schwalbe, Carl H.; Ross, Kenneth C.; Fraser, William; Freeman, Sally
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1626 - 1628
• a: 9.2511 ± 0.001 Å
• b: 13.513 ± 0.003 Å
• c: 6.1542 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 769.34 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for all reflections: 0.0993
• Weighted residual factors for significantly intense reflections: 0.0968
• Goodness-of-fit parameter for all reflections: 1.072
• Goodness-of-fit parameter for significantly intense reflections: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No