Information card for entry 1504170

Structure parameters

• Formula: C16 H22 O S
• Calculated formula: C16 H22 O S
• SMILES: S(C[C@H]1C[C@@H]2[C@](O)(CCCC2)C1)c1ccccc1.S(C[C@@H]1C[C@H]2[C@@](O)(CCCC2)C1)c1ccccc1
• Title of publication: Readily prepared 3-chloro-1-(phenylthio)propene, a versatile three-carbon annulating agent.
• Authors of publication: Liu, Taoping; Zhao, Xiaoming; Lu, Long; Cohen, Theodore
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 20
• Pages of publication: 4576 - 4579
• a: 13.777 ± 0.004 Å
• b: 6.552 ± 0.002 Å
• c: 16.81 ± 0.005 Å
• α: 90°
• β: 108.452 ± 0.005°
• γ: 90°
• Cell volume: 1439.4 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1188
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 0.862
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No