Information card for entry 7240812

Structure parameters

• Formula: C18 H11 Br N2 O3
• Calculated formula: C18 H11 Br N2 O3
• SMILES: Brc1ccc(c(c2ncc(c3ccc(C(=O)OC)cc3)o2)c1)C#N
• Title of publication: Synthesis of 2,5-diaryloxazoles through rhodium-catalyzed annulation of triazoles and aldehydes
• Authors of publication: Li, Jian; Zhu, Shang-Rong; Xu, Yue; Lu, Xue-Chen; Wang, Zheng-Bing; Liu, Li; Xu, De-feng
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 42
• Pages of publication: 24795 - 24799
• a: 7.6 Å
• b: 17.754 Å
• c: 11.242 Å
• α: 90°
• β: 91.42°
• γ: 90°
• Cell volume: 1516.42 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No