Information card for entry 7216462

Structure parameters

• Common name: LWJ-161C
• Formula: C17 H15 N3 O
• Calculated formula: C17 H15 N3 O
• SMILES: O=C(c1nnn(c2ccccc2)c1C)c1ccc(cc1)C
• Title of publication: Direct access to 1,2,3-triazoles through organocatalytic 1,3-dipolar cycloaddition reaction of allyl ketones with azides
• Authors of publication: Li, Wenjun; Du, Zhiyun; Huang, Jiayao; Jia, Qianfa; Zhang, Kun; Wang, Jian
• Journal of publication: Green Chemistry
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 3003
• a: 14.9957 ± 0.0012 Å
• b: 7.6225 ± 0.0006 Å
• c: 11.9828 ± 0.001 Å
• α: 90°
• β: 91.022 ± 0.003°
• γ: 90°
• Cell volume: 1369.47 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0472
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No