Information card for entry 2224009

Structure parameters

• Chemical name: Benzyl 2-ethylhexyl sulfoxide
• Formula: C15 H24 O S
• Calculated formula: C15 H24 O S
• SMILES: S(Cc1ccccc1)(C[C@H](CCCC)CC)=O
• Title of publication: Benzyl 2-ethylhexyl sulfoxide
• Authors of publication: Zhi-Guang, Xu; Hai-Yang, Liu; Guo-Bang, Gu; Xuan, Xu; Yun-Xiu, Zeng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2929
• a: 8.832 ± 0.002 Å
• b: 5.2321 ± 0.0014 Å
• c: 16.588 ± 0.004 Å
• α: 90°
• β: 102.005 ± 0.003°
• γ: 90°
• Cell volume: 749.8 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes