Information card for entry 1504582

Structure parameters

• Formula: C31 H34 Cl2 N2 O2 S2
• Calculated formula: C31 H34 Cl2 N2 O2 S2
• SMILES: S(=O)(/N=C/c1c(c2ccccc2cc1)c1c(/C=N/S(=O)C(C)(C)C)ccc2c1cccc2)C(C)(C)C.ClCCl
• Title of publication: An efficient and versatile approach for optical resolution of C2-symmetric axially chiral biaryl dials. Synthesis of enantiopure biaryl-derived cyclic trans-1,2-diols.
• Authors of publication: Zhu, Chen; Shi, Yun; Xu, Ming-Hua; Lin, Guo-Qiang
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 1243 - 1246
• a: 10.4896 ± 0.0011 Å
• b: 16.0564 ± 0.0017 Å
• c: 10.5043 ± 0.0011 Å
• α: 90°
• β: 115.511 ± 0.002°
• γ: 90°
• Cell volume: 1596.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No