Information card for entry 2013588

Structure parameters

• Chemical name: 2-[(2-Hydroxy-4-Nitrophenyl)aminomethylene]cyclohexa-3,5-dien-1(2H)-one
• Formula: C13 H10 N2 O4
• Calculated formula: C13 H10 N2 O4
• SMILES: c1(ccccc1/C=[NH+]\c1c(cc(cc1)N(=O)=O)O)[O-]
• Title of publication: 2-[(2-Hydroxy-4-nitrophenyl)aminomethylene]cyclohexa-3,5-dien-1(2<i>H</i>)-one
• Authors of publication: Ersanlı, Cem Cüneyt; Albayrak, Çiǧdem; Odabas̨oǧlu, Mustafa; Erdönmez, Ahmet
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o601 - o602
• a: 11.9528 ± 0.0013 Å
• b: 8.091 ± 0.0005 Å
• c: 12.4205 ± 0.0014 Å
• α: 90°
• β: 108.268 ± 0.009°
• γ: 90°
• Cell volume: 1140.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0472
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes