Information card for entry 4036671

Structure parameters

• Formula: C11 H11 N O2
• Calculated formula: C11 H11 N O2
• SMILES: Oc1nc(OCC)c2c(c1)cccc2
• Title of publication: Access to Isoquinolines and Isoquinolin-3-ols via Rh(III)-Catalyzed Coupling/Cyclization Cascade Reaction of Arylimidates and Diazo Compounds.
• Authors of publication: Li, Xing Guang; Sun, Min; Jin, Qiao; Liu, Kai; Liu, Pei Nian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 9
• Pages of publication: 3901 - 3910
• a: 4.7994 ± 0.0004 Å
• b: 13.7192 ± 0.0012 Å
• c: 13.8234 ± 0.0013 Å
• α: 90°
• β: 95.721 ± 0.002°
• γ: 90°
• Cell volume: 905.65 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0525
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No