Information card for entry 4028661

Structure parameters

• Formula: C25 H23 N O5
• Calculated formula: C25 H23 N O5
• SMILES: o1c2c(c(=O)c3c1cccc3)CO[C@H](C2)c1cn(c2c1cccc2)C(=O)OC(C)(C)C
• Title of publication: Chiral Tertiary Amine Thiourea-Catalyzed Asymmetric Inverse-Electron-Demand Diels-Alder Reaction of Chromone Heterodienes Using 3-Vinylindoles as Dienophiles
• Authors of publication: Zhijie Mao; Aijun Lin; Yan Shi; Haibin Mao; Weipeng Li; Yixiang Cheng; Chengjian Zhu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 10233 - 10239
• a: 9.5226 ± 0.0007 Å
• b: 7.2796 ± 0.0006 Å
• c: 14.9337 ± 0.0011 Å
• α: 90°
• β: 98.656 ± 0.003°
• γ: 90°
• Cell volume: 1023.42 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No