Information card for entry 7214432

Structure parameters

• Chemical name: 1,4-bis((tert-butylsulfinyl)methyl)benzene
• Formula: C16 H26 O2 S2
• Calculated formula: C16 H26 O2 S2
• SMILES: CC(C)(C)S(Cc1ccc(cc1)CS(C(C)(C)C)=O)=O
• Title of publication: Spontaneous resolution of chiral bis-sulfoxides with asymmetric atropisomerism
• Authors of publication: Xu, Zhiguang; Liu, Haiyang; Mahmood, Mian HR; Cai, Yuepeng; Xu, Xuan; Tang, Youwen
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 3839
• a: 5.985 ± 0.004 Å
• b: 10.346 ± 0.007 Å
• c: 27.985 ± 0.018 Å
• α: 90°
• β: 90.592 ± 0.009°
• γ: 90°
• Cell volume: 1733 ± 2 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: 0.1749
• Residual factor for significantly intense reflections: 0.1103
• Weighted residual factors for significantly intense reflections: 0.2965
• Weighted residual factors for all reflections included in the refinement: 0.3307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No