Information card for entry 2209696

Structure parameters

• Common name: 3-(2-thiazolylamino)phthalide
• Chemical name: 3-(thiazol-2-ylamino)isobenzofuran-1(3H)-one
• Formula: C11 H8 N2 O2 S
• Calculated formula: C11 H8 N2 O2 S
• SMILES: C1(=O)c2ccccc2C(Nc2nccs2)O1
• Title of publication: 3-(Thiazol-2-ylamino)isobenzofuran-1(3<i>H</i>)-one
• 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: o2866 - o2868
• a: 14.291 ± 0.001 Å
• b: 8.699 ± 0.001 Å
• c: 17.529 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2179.2 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes