Information card for entry 1554291

Structure parameters

• Formula: C11 H14 O2 S2
• Calculated formula: C11 H14 O2 S2
• SMILES: c1(ccccc1)C1SC[C@@H]([C@H](CS1)O)O
• Title of publication: 1,4-Dithiothreitol mediated cleavage of the acetal and ketal type of diol protecting groups
• Authors of publication: Liu, Yan; Zeng, Jing; Sun, Jiuchang; Cai, Lei; Zhao, Yueqi; Fang, Jing; Hu, Bo; Shu, Penghua; Meng, Lingkui; Wan, Qian
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 16
• Pages of publication: 2427
• a: 27.4221 ± 0.0008 Å
• b: 5.1994 ± 0.0002 Å
• c: 19.0212 ± 0.0006 Å
• α: 90°
• β: 121.717 ± 0.001°
• γ: 90°
• Cell volume: 2306.99 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No