Information card for entry 7214435

Structure parameters

• Chemical name: alpha,alpha'-tert-butylsulfinyl-m-xylene
• Formula: C16 H26 O2 S2
• Calculated formula: C16 H26 O2 S2
• SMILES: CC(C)(C)S(Cc1cccc(c1)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: 6.3438 ± 0.0018 Å
• b: 10.203 ± 0.003 Å
• c: 14.767 ± 0.004 Å
• α: 108.771 ± 0.004°
• β: 97.042 ± 0.004°
• γ: 93.17 ± 0.004°
• Cell volume: 893.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1101
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No