Information card for entry 4023767

Structure parameters

• Formula: C20 H23 N3 O3 S
• Calculated formula: C20 H23 N3 O3 S
• SMILES: S(=O)(=O)(c1nnn(Cc2ccccc2)c1CCCC)c1ccc(cc1)CO
• 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: 15.325 ± 0.008 Å
• b: 7.976 ± 0.002 Å
• c: 16.45 ± 0.007 Å
• α: 90°
• β: 107.79 ± 0.017°
• γ: 90°
• Cell volume: 1914.6 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No