Information card for entry 7214438

Structure parameters

• Chemical name: (R,S)-1,2-bis((tert-butylsulfinyl)methyl)benzene
• Formula: C16 H26 O2 S2
• Calculated formula: C16 H26 O2 S2
• SMILES: CC(C)(C)S(Cc1ccccc1CS(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: 10.4267 ± 0.0016 Å
• b: 15.449 ± 0.002 Å
• c: 11.1546 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1796.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2124
• Residual factor for significantly intense reflections: 0.0945
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No