Information card for entry 2214087

Structure parameters

• Chemical name: Isoquinoline-1-carboxylic acid
• Formula: C10 H7 N O2
• Calculated formula: C10 H7 N O2
• SMILES: OC(=O)c1nccc2ccccc12
• Title of publication: Isoquinoline-1-carboxylic acid
• Authors of publication: Lin-Hai Jing; Yi Feng; Da-Bin Qin; Shao-Jin Gu; Huan-Xia Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3104 - o3104
• a: 8.3707 ± 0.0006 Å
• b: 11.4278 ± 0.0007 Å
• c: 13.2044 ± 0.001 Å
• α: 108.957 ± 0.002°
• β: 100.674 ± 0.002°
• γ: 91.447 ± 0.002°
• Cell volume: 1168.97 ± 0.14 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes