Information card for entry 4078907

Structure parameters

• Formula: C16 H15 N3 O2 S
• Calculated formula: C16 H15 N3 O2 S
• SMILES: S(=O)(=O)(c1nnn(c1)Cc1ccccc1)c1ccc(cc1)C
• Title of publication: Selective Formation of 1,4-Disubstituted Triazoles from Ruthenium-Catalyzed Cycloaddition of Terminal Alkynes and Organic Azides: Scope and Reaction Mechanism
• Authors of publication: Liu, Pei Nian; Li, Juan; Su, Fu Hai; Ju, Kun Dong; Zhang, Li; Shi, Chuan; Sung, Herman H. Y.; Williams, Ian D.; Fokin, Valery V.; Lin, Zhenyang; Jia, Guochen
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 13
• Pages of publication: 4904
• a: 5.9355 ± 0.0005 Å
• b: 11.14 ± 0.001 Å
• c: 11.9239 ± 0.0011 Å
• α: 81.134 ± 0.008°
• β: 78.547 ± 0.008°
• γ: 87.266 ± 0.007°
• Cell volume: 763.37 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No