Information card for entry 7155939

Structure parameters

• Formula: C20 H15 N3 O2
• Calculated formula: C20 H15 N3 O2
• SMILES: O=C(OC)c1nnn(c1c1cccc2c1cccc2)c1ccccc1
• Title of publication: Cycloadduct formation of α,β-unsaturated ester with azide catalyzed by NHC systems
• Authors of publication: Li, Wenjun; Yuan, Huijun; Gao, Hua; Liu, Kun; Liu, Zhantao; Wang, Jian
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 18.9625 ± 0.001 Å
• b: 8.7607 ± 0.0005 Å
• c: 19.5836 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3253.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.125
• Residual factor for significantly intense reflections: 0.1052
• Weighted residual factors for significantly intense reflections: 0.2594
• Weighted residual factors for all reflections included in the refinement: 0.2808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No