Information card for entry 7155588

Structure parameters

• Formula: C25 H25 N O5 S2
• Calculated formula: C25 H25 N O5 S2
• SMILES: S(=O)(=O)(OC(=C)/C(=C/c1ccccc1NS(=O)(=O)c1ccc(C)cc1)C)c1ccc(C)cc1
• Title of publication: [3, 3]-Sigmatropic Rearrangement of Allenic Alcohols: Stereoselective Synthesis of 1,3-Diene-2-ol Sulfonates
• Authors of publication: Zhao, Yuyang; Wang, Yurong; Gu, Zhanshou; Wang, Zhiming
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 9.1949 ± 0.0013 Å
• b: 10.8105 ± 0.0016 Å
• c: 13.5437 ± 0.0019 Å
• α: 100.222 ± 0.003°
• β: 97.215 ± 0.003°
• γ: 111.349 ± 0.003°
• Cell volume: 1207.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No