Information card for entry 4036209

Structure parameters

• Formula: C16 H13 N O4
• Calculated formula: C16 H13 N O4
• SMILES: O=C1N(OC)[C@](O)(C(=O)c2c1cccc2)c1ccccc1
• Title of publication: PhI(OCOCF3)2-Mediated Cyclization of o-(1-Alkynyl)benzamides: Metal-Free Synthesis of 3-Hydroxy-2,3-dihydroisoquinoline-1,4-dione.
• Authors of publication: Yang, Chao; Zhang, Xiang; Zhang-Negrerie, Daisy; Du, Yunfei; Zhao, Kang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 10
• Pages of publication: 5320 - 5328
• a: 5.837 ± 0.0012 Å
• b: 14.149 ± 0.003 Å
• c: 17.65 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1457.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No