Information card for entry 4023770

Structure parameters

• Formula: C29 H23 Cl3 N2 O3 S
• Calculated formula: C29 H23 Cl3 N2 O3 S
• SMILES: S(=O)(=O)(c1c(nn(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(cc1)CO.C(Cl)(Cl)Cl
• Title of publication: 1,3-Dipolar Cycloadditions of Acetylenic Sulfones in Solution and on Solid Supports
• Authors of publication: Detian Gao; Huimin Zhai; Masood Parvez; Thomas G. Back
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8057 - 8068
• a: 6.004 ± 0.002 Å
• b: 24.154 ± 0.009 Å
• c: 9.443 ± 0.002 Å
• α: 90°
• β: 94.47 ± 0.02°
• γ: 90°
• Cell volume: 1365.3 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0638
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No