Information card for entry 4037764

Structure parameters

• Formula: C10 H6 Br N3 S
• Calculated formula: C10 H6 Br N3 S
• SMILES: Brc1sc(n2nnc3c2cccc3)cc1
• Title of publication: C-H Imidation and Dual C-H Bond Aminobromination of Five-Membered Heterocycles.
• Authors of publication: Sun, Kai; Li, Yali; Feng, Ranran; Mu, Shiqiang; Wang, Xin; Zhang, Bing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 6.7411 ± 0.0014 Å
• b: 8.5273 ± 0.0017 Å
• c: 9.4191 ± 0.0019 Å
• α: 83.71 ± 0.03°
• β: 88.23 ± 0.03°
• γ: 76.21 ± 0.03°
• Cell volume: 522.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.079
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.1871
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No