Information card for entry 2216596

Structure parameters

• Common name: Isoquinolinone
• Chemical name: Isoquinolin-1(2H)-one
• Formula: C9 H7 N O
• Calculated formula: C9 H7 N O
• SMILES: c12c(cccc1)cc[nH]c2=O
• Title of publication: Isoquinolin-1(2<i>H</i>)-one
• Authors of publication: Rosica Petrova; Rositsa Titorenkova; Boris Shivachev
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4751 - o4751
• a: 11.6138 ± 0.0017 Å
• b: 5.2965 ± 0.0009 Å
• c: 12.2946 ± 0.0009 Å
• α: 90°
• β: 111.745 ± 0.009°
• γ: 90°
• Cell volume: 702.46 ± 0.17 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0841
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes