Information card for entry 1505954

Structure parameters

• Formula: C18 H24 O3 S
• Calculated formula: C18 H24 O3 S
• SMILES: S(=O)(=O)(C[C@H]1[C@]2(O)CCCCC[C@H]2CC1=C)c1ccccc1.S(=O)(=O)(C[C@@H]1[C@@]2(O)CCCCC[C@@H]2CC1=C)c1ccccc1
• Title of publication: 2-Phenylthio-3-bromopropene, a valuable synthon, easily prepared by a simple rearrangement.
• Authors of publication: Chen, Wenbo; Zhao, Xiaoming; Lu, Long; Cohen, Theodore
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 2087 - 2090
• a: 10.4474 ± 0.0007 Å
• b: 13.7791 ± 0.001 Å
• c: 23.7993 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3426 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No