Information card for entry 1513153

Structure parameters

• Formula: C17 H21 N O4 S
• Calculated formula: C17 H21 N O4 S
• SMILES: S1(=O)(=O)N2[C@@H](C3CCCCC3)CC(=O)C[C@@H]2c2c(O1)cccc2
• Title of publication: Enantioselective [4 + 2] Cycloaddition of CyclicN-Sulfimines and Acyclic Enones or Ynones: A Concise Route to Sulfamidate-Fused 2,6-Disubstituted Piperidin-4-ones
• Authors of publication: Liu, Yong; Kang, Tai-Ran; Liu, Quan-Zhong; Chen, Lian-Mei; Wang, Ya-Chuan; Liu, Jie; Xie, Yong-Mei; Yang, Jin-Liang; He, Long
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 23
• Pages of publication: 6090
• a: 9.255 ± 0.0008 Å
• b: 8.8201 ± 0.0007 Å
• c: 10.2868 ± 0.0008 Å
• α: 90°
• β: 107.491 ± 0.008°
• γ: 90°
• Cell volume: 800.89 ± 0.12 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No