Information card for entry 1554423

Structure parameters

• Formula: C17 H0.25 N O
• Calculated formula: C17 H11 N O
• SMILES: O=C1n2c(c3c1cccc3)ccc2c1ccccc1
• Title of publication: Lewis acid catalyst-steered divergent synthesis of functionalized vicinal amino alcohols and pyrroles from tertiary enamides
• Authors of publication: Xu, Xin-Ming; Lei, Chuan-Hu; Tong, Shuo; Zhu, Jieping; Wang, Mei-Xiang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 21
• Pages of publication: 3138
• a: 6.229 ± 0.0001 Å
• b: 13.6065 ± 0.0002 Å
• c: 14.6177 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1238.92 ± 0.04 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: 0.0369
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No