Information card for entry 2214697

Structure parameters

• Common name: 6-aminophthalide
• Chemical name: 6-Amino-3H-isobenzofuran-1-one
• Formula: C8 H7 N O2
• Calculated formula: C8 H7 N O2
• SMILES: O=C1OCc2ccc(N)cc12
• Title of publication: 6-Amino-3<i>H</i>-isobenzofuran-1-one
• Authors of publication: Wang, Junyan; Johnson, Dave M.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3634 - o3634
• a: 8.396 ± 0.002 Å
• b: 5.99 ± 0.002 Å
• c: 14.012 ± 0.004 Å
• α: 90°
• β: 99.242 ± 0.007°
• γ: 90°
• Cell volume: 695.5 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes