Information card for entry 7103241

Structure parameters

• Formula: C22 H19 N3 O
• Calculated formula: C22 H19 N3 O
• SMILES: OC(c1n(nnc1c1ccccc1)Cc1ccccc1)c1ccccc1
• Title of publication: Conformational control in the regioselective synthesis of N-2-substituted-1,2,3-triazoles.
• Authors of publication: Chen, Yunfeng; Liu, Yuxiu; Petersen, Jeffrey L; Shi, Xiaodong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 28
• Pages of publication: 3254 - 3256
• a: 18.7577 ± 0.0012 Å
• b: 10.4782 ± 0.0006 Å
• c: 19.7381 ± 0.0012 Å
• α: 90°
• β: 110.054 ± 0.001°
• γ: 90°
• Cell volume: 3644.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0774
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No