Information card for entry 4023771

Structure parameters

• Formula: C17 H21 N O5 S
• Calculated formula: C17 H21 N O5 S
• SMILES: S(=O)(=O)(c1c[nH]c(c1CCCC)C(=O)OC)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: 9.382 ± 0.005 Å
• b: 10.986 ± 0.003 Å
• c: 17.251 ± 0.008 Å
• α: 90°
• β: 96.839 ± 0.019°
• γ: 90°
• Cell volume: 1765.4 ± 1.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No