Information card for entry 7103240

Structure parameters

• Formula: C22 H17 N3 O
• Calculated formula: C22 H17 N3 O
• SMILES: O=C(c1nn(nc1c1ccccc1)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: 8.4845 ± 0.0008 Å
• b: 20.369 ± 0.002 Å
• c: 20.976 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3625.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No