Information card for entry 1571400

Structure parameters

• Formula: C6 H5.5 N0.5 O
• Calculated formula: C6 H5.5 N0.5 O
• Title of publication: Photochemical three-component assembly of tri-substituted oxazoles through a carbenic phosphorus-nitrile hybrid ylide formation/trapping cascade.
• Authors of publication: Ye, Xingchen; Pan, Huaijin; Huang, Yong; Chen, Jiean; Wang, Zhaofeng
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 6515 - 6521
• a: 9.2665 ± 0.0011 Å
• b: 16.7883 ± 0.0016 Å
• c: 6.7319 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1047.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No