Information card for entry 7227629

Structure parameters

• Formula: C16 H11 N3 O
• Calculated formula: C16 H11 N3 O
• SMILES: O=C(c1nnn2c1c1c(cccc1)C2)c1ccccc1
• Title of publication: Catalyst-free synthesis of fused 1,2,3-triazole and isoindoline derivatives via an intramolecular azide–alkene cascade reaction
• Authors of publication: Xie, Yu-Yang; Wang, Ying-Chun; He, Yan; Hu, Da-Chao; Wang, Heng-Shan; Pan, Ying-Ming
• Journal of publication: Green Chem.
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 3
• Pages of publication: 656
• a: 4.958 ± 0.002 Å
• b: 21.437 ± 0.01 Å
• c: 12.165 ± 0.006 Å
• α: 90°
• β: 98.132 ± 0.007°
• γ: 90°
• Cell volume: 1280 ± 1 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 0.834
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7226888
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No