Information card for entry 7131846

Structure parameters

• Formula: C32 H33 N3 O6 S
• Calculated formula: C32 H33 N3 O6 S
• Title of publication: Metal-free anomalous [5+1] cycloaddition reactions of donor-acceptor aziridines for the synthesis of 2<i>H</i>-1,4-oxazines.
• Authors of publication: Zheng, Jianfeng; Bi, Jingzhi; Ma, Lan; Chen, Lvli; Tang, Luhao; Xiong, Dong; Tian, Yin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 55
• Pages of publication: 8572 - 8575
• a: 8.253 ± 0.0007 Å
• b: 28.894 ± 0.002 Å
• c: 13.2728 ± 0.0014 Å
• α: 90°
• β: 107.124 ± 0.009°
• γ: 90°
• Cell volume: 3024.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.1383
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1816
• Weighted residual factors for all reflections included in the refinement: 0.2242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No