Information card for entry 2205043

Structure parameters

• Common name: 5-aminophthalide
• Chemical name: 5-Amino-3H-isobenzofuran-1-one
• Formula: C8 H7 N O2
• Calculated formula: C8 H7 N O2
• SMILES: Nc1cc2c(cc1)C(=O)OC2
• Title of publication: 5-Amino-3<i>H</i>-isobenzofuran-1-one (5-aminophthalide)
• Authors of publication: Yathirajan, Hemmige S.; Nagaraj, Basavegowda; Gaonkar, Santhosh L.; Narasegowda, Rajenahally S.; Prabhuswamy, Basappa; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o343 - o344
• a: 4.6858 ± 0.0007 Å
• b: 8.2573 ± 0.0009 Å
• c: 17.627 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 682.02 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No