Information card for entry 7244594

Structure parameters

• Formula: C19 H19 N O2
• Calculated formula: C19 H19 N O2
• SMILES: O=C(OCC)c1cc(c2ccccc2)c2c(n(cc2)C)c1C
• Title of publication: Synthesis of indoles and carbazoles from a lignin model compound α-hydroxyacetophenone
• Authors of publication: Chen, Zhiyan; Huang, Wenbo; Yi, Liqi; Dong, Xiaohan; Sheng, Keyan; Li, Minghao; Bai, Rongxian; Sidorenko, A. Yu.; Huang, Jiang; Gu, Yanlong
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 7
• Pages of publication: 2919 - 2926
• a: 12.6474 ± 0.0009 Å
• b: 7.3679 ± 0.0005 Å
• c: 17.5437 ± 0.0013 Å
• α: 90°
• β: 110.655 ± 0.009°
• γ: 90°
• Cell volume: 1529.7 ± 0.2 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0589
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No