Information card for entry 7134719

Structure parameters

• Formula: C7 H11 Br3 In N O2
• Calculated formula: C7 H11 Br3 In N O2
• Title of publication: Group 13 Lewis acid-mediated formation of 5-oxazolone derivatives from <i>tert</i>-butyl isocyanoacetate.
• Authors of publication: He, Zhou; Ju, Shaoying; Chen, Ting; Zhang, Xinghua; Stephan, Douglas W.; Wu, Yile
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 57
• Pages of publication: 10582 - 10585
• a: 8.0413 ± 0.0004 Å
• b: 20.3742 ± 0.001 Å
• c: 8.1155 ± 0.0004 Å
• α: 90°
• β: 100.43 ± 0.002°
• γ: 90°
• Cell volume: 1307.63 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.036
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0169
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No