Information card for entry 1554859

Structure parameters

• Formula: C17 H23 N O5 S
• Calculated formula: C17 H23 N O5 S
• SMILES: S(=O)(=O)(N1C(=O)OC(C2CCCCC2)(C1)CO)c1ccc(cc1)C
• Title of publication: Carboxylate phosphabetaine as a bifunctional organocatalyst for the intramolecular ring opening of oxetane
• Authors of publication: Xu, Dongyang; Wei, Hongbo; Zhen, Yanxia; Gao, Yu-Qi; Li, Ruoxin; Li, Xingzhou; He, Yupeng; Zhang, Zhong; Xie, Weiqing
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 1681
• a: 6.0877 ± 0.0011 Å
• b: 10.8073 ± 0.0014 Å
• c: 26.052 ± 0.004 Å
• α: 90°
• β: 93.948 ± 0.006°
• γ: 90°
• Cell volume: 1709.9 ± 0.5 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: 0.0465
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No