Information card for entry 2209697

Structure parameters

• Common name: 3-(2-hydroxy-4-nitroanilino)phthalide
• Chemical name: 3-[(2-Hydroxy-5-nitrophenyl)amino]-2-benzofuran-1(3H)-one monohydrate
• Formula: C14 H12 N2 O6
• Calculated formula: C14 H12 N2 O6
• SMILES: C1(=O)c2ccccc2C(Nc2c(ccc(c2)N(=O)=O)O)O1.O
• Title of publication: 3-[(2-Hydroxy-5-nitrophenyl)amino]-2-benzofuran-1(3<i>H</i>)-one monohydrate
• Authors of publication: Odabaşoğlu, Mustafa; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o3042 - o3043
• a: 10.8202 ± 0.0007 Å
• b: 9.8139 ± 0.0004 Å
• c: 15.1475 ± 0.001 Å
• α: 90°
• β: 123.588 ± 0.004°
• γ: 90°
• Cell volume: 1339.93 ± 0.15 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0529
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes