Information card for entry 2203523

Structure parameters

• Common name: 2-[Hydroxy(4-nitrophenyl)methyl]-cyclopent-2-en-1-one
• Chemical name: 2-[Hydroxy(4-nitrophenyl)methyl]-cyclopent-2-en-1-one
• Formula: C12 H11 N O4
• Calculated formula: C12 H11 N O4
• SMILES: OC(C1=CCCC1=O)c1ccc(N(=O)=O)cc1
• Title of publication: 2-[Hydroxy(4-nitrophenyl)methyl]cyclopent-2-en-1-one
• Authors of publication: Huo, Fangjun; Yin, Caixia; Guo, Wei; Xia, Chizhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o486 - o487
• a: 12.746 ± 0.004 Å
• b: 11.657 ± 0.004 Å
• c: 7.25 ± 0.002 Å
• α: 90°
• β: 95.479 ± 0.004°
• γ: 90°
• Cell volume: 1072.3 ± 0.6 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0972
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes