Information card for entry 7119516

Structure parameters

• Formula: C19 H12 Cl N O
• Calculated formula: C19 H12 Cl N O
• SMILES: Clc1c(c2cc(O)c3c(c2)c2c(nc3)cccc2)cccc1
• Title of publication: Organocatalyzed aerobic oxidative Robinson-type annulation of 2-isocyanochalcones: expedient synthesis of phenanthridines.
• Authors of publication: Hu, Zhongyan; Dong, Jinhuan; Men, Yang; Li, Yifei; Xu, Xianxiu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1739 - 1742
• a: 10.41 ± 0.0014 Å
• b: 12.0649 ± 0.0015 Å
• c: 11.7077 ± 0.0014 Å
• α: 90°
• β: 98.209 ± 0.004°
• γ: 90°
• Cell volume: 1455.4 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.2403
• Weighted residual factors for all reflections included in the refinement: 0.2767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No