Information card for entry 4030173

Structure parameters

• Formula: C20 H15 N O2 S
• Calculated formula: C20 H15 N O2 S
• Title of publication: Metal-free iodine(III)-promoted synthesis of isoquinolones.
• Authors of publication: Chen, Zhi-Wei; Zhu, Yi-Zhou; Ou, Jin-Wang; Wang, Ya-Ping; Zheng, Jian-Yu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 22
• Pages of publication: 10988 - 10998
• a: 11.395 ± 0.002 Å
• b: 8.4405 ± 0.0017 Å
• c: 16.714 ± 0.003 Å
• α: 90°
• β: 91.37 ± 0.03°
• γ: 90°
• Cell volume: 1607.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.069
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No