Information card for entry 7116406

Structure parameters

• Common name: 20120034
• Chemical name: 2-methoxyisoquinoline-1,3(2H,4H)-dione
• Formula: C10 H9 N O3
• Calculated formula: C10 H9 N O3
• SMILES: O(N1C(=O)c2c(cccc2)CC1=O)C
• Title of publication: One-pot cascade synthesis of N-methoxyisoquinolinediones via Rh(III)-catalyzed carbenoid insertion C-H activation/cyclization
• Authors of publication: Jingjing Shi; Jie Zhou; Yunnan Yan; Jinlong Jia; Xuelei Liu; Huacan Song; H. Eric Xu; Wei Yi
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 668
• a: 9.3511 ± 0.0002 Å
• b: 11.4869 ± 0.0003 Å
• c: 8.4156 ± 0.0002 Å
• α: 90°
• β: 102.475 ± 0.002°
• γ: 90°
• Cell volume: 882.62 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No