Information card for entry 4036646

Structure parameters

• Formula: C18 H28 O3 S
• Calculated formula: C18 H28 O3 S
• SMILES: S(=O)(=O)([C@H]([C@@H]1OCCCC1)CC(C)(C)C)c1ccc(cc1)C.S(=O)(=O)([C@@H]([C@H]1OCCCC1)CC(C)(C)C)c1ccc(cc1)C
• Title of publication: Oxa- and Azacycle Formation via Migrative Cyclization of Sulfonylalkynol and Sulfonylalkynamide with N-Heterocyclic Carbene.
• Authors of publication: Wang, Yinli; Oriez, Raphaël; Kuwano, Satoru; Yamaoka, Yousuke; Takasu, Kiyosei; Yamada, Ken-ichi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 6
• Pages of publication: 2652 - 2664
• a: 12.593 ± 0.011 Å
• b: 12.991 ± 0.007 Å
• c: 10.908 ± 0.008 Å
• α: 90°
• β: 98.5 ± 0.03°
• γ: 90°
• Cell volume: 1765 ± 2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• 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: 0.1282
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.1971
• Weighted residual factors for all reflections included in the refinement: 0.3104
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No