Information card for entry 7113955

Structure parameters

• Formula: C14 H18 O S2
• Calculated formula: C14 H18 O S2
• SMILES: S(C(=C(C(=O)C)C(c1ccccc1)C)SC)C
• Title of publication: Iron-catalyzed alkylation of alpha-oxo ketene dithioacetals
• Authors of publication: Qin Yang; Ping Wu; Jiping Chen; Zhengkun Yu
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 6337
• a: 7.2689 ± 0.0009 Å
• b: 11.4438 ± 0.0014 Å
• c: 17.56 ± 0.002 Å
• α: 90°
• β: 96.396 ± 0.002°
• γ: 90°
• Cell volume: 1451.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0528
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No