Information card for entry 1540649

Structure parameters

• Formula: C11 H10 Br N2 S
• Calculated formula: C10 H10 Br N3 S
• SMILES: Brc1ccc(cc1)c1nnn(c1)CSC
• Title of publication: Cu-Catalyzed Transformation of Alkynes and Alkenes with Azide and Dimethyl Sulfoxide Reagents.
• Authors of publication: Shen, Tao; Huang, Xiaoqiang; Liang, Yu-Feng; Jiao, Ning
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 24
• Pages of publication: 6186 - 6189
• a: 7.687 ± 0.0012 Å
• b: 5.6405 ± 0.0009 Å
• c: 26.624 ± 0.004 Å
• α: 90°
• β: 97.533 ± 0.002°
• γ: 90°
• Cell volume: 1144.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0435
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No