Information card for entry 2216126

Structure parameters

• Chemical name: 3-(5-Chloro-2-hydroxy-5-chloroanilino)isobenzofuran-1(3H)-one
• Formula: C14 H10 Cl N O3
• Calculated formula: C14 H10 Cl N O3
• SMILES: C1(=O)c2ccccc2C(Nc2c(ccc(c2)Cl)O)O1
• Title of publication: 3-(5-Chloro-2-hydroxyanilino)isobenzofuran-1(3<i>H</i>)-one
• Authors of publication: Odabaşoğlu, Mustafa; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4343 - o4343
• a: 9.0439 ± 0.0006 Å
• b: 11.5363 ± 0.001 Å
• c: 12.6602 ± 0.0009 Å
• α: 90°
• β: 112.593 ± 0.005°
• γ: 90°
• Cell volume: 1219.51 ± 0.16 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• 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: 0.0645
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes