Information card for entry 4023774

Structure parameters

• Formula: C17 H22 N2 O3 S
• Calculated formula: C17 H22 N2 O3 S
• SMILES: S(=O)(=O)(c1c2n(nc1CCCC)CCC2)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: 10.434 ± 0.003 Å
• b: 9.976 ± 0.006 Å
• c: 8.094 ± 0.006 Å
• α: 90°
• β: 101.4 ± 0.03°
• γ: 90°
• Cell volume: 825.9 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No