Information card for entry 1504959

Structure parameters

• Formula: C21 H15 N3 O
• Calculated formula: C21 H15 N3 O
• SMILES: O=C(c1nn(nc1c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Efficient synthesis of N-2-aryl-1,2,3-triazole fluorophores via post-triazole arylation.
• Authors of publication: Liu, Yuxiu; Yan, Wuming; Chen, Yunfeng; Petersen, Jeffrey L.; Shi, Xiaodong
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 23
• Pages of publication: 5389 - 5392
• a: 7.5488 ± 0.0005 Å
• b: 11.1814 ± 0.0008 Å
• c: 39.297 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3316.9 ± 0.4 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: 0.0988
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No