Information card for entry 1553567

Structure parameters

• Formula: C22 H16 Cl N O2
• Calculated formula: C22 H16 Cl N O2
• SMILES: Clc1ccc2c(ncc(c3c(cccc3)O)c2c2ccc(cc2)OC)c1
• Title of publication: Synthesis of 4-substituted 3-(2-hydroxyphenyl)-quinolines through an unexpected iron(iii) chloride promoted reaction of cyclic imine dibenzo[b,f][1,4]oxazepines with alkynes
• Authors of publication: Zhu, Chao-Qun; Deng, Zhuo-Fei; Zhang, Yahong; Wang, You-Qing
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 2
• Pages of publication: 196
• a: 11.366 ± 0.004 Å
• b: 11.305 ± 0.004 Å
• c: 14.788 ± 0.006 Å
• α: 90°
• β: 110.536 ± 0.006°
• γ: 90°
• Cell volume: 1779.4 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0485
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No