Information card for entry 7157272

Structure parameters

• Formula: C18 H23 N3 O2 S
• Calculated formula: C18 H23 N3 O2 S
• Title of publication: Facile synthesis of 2-alkynyl oxazoles via a Ce(OTf)₃-catalyzed cascade reaction of alkynyl carboxylic acids with tert-butyl isocyanide.
• Authors of publication: Cao, Ming; Teng, Qing-Hu; Xi, Zhi-Wei; Liu, Li-Qiu; Gu, Ren-Yong; Wang, Ying-Chun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 4
• Pages of publication: 655 - 659
• a: 11.6688 ± 0.0003 Å
• b: 10.6008 ± 0.0003 Å
• c: 31.1741 ± 0.0009 Å
• α: 90°
• β: 100.107 ± 0.003°
• γ: 90°
• Cell volume: 3796.35 ± 0.19 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0638
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No