Information card for entry 1507581

Structure parameters

• Formula: C22 H22 Cl N O2 S
• Calculated formula: C22 H22 Cl N O2 S
• SMILES: c1(ccc(C)cc1)S(=O)(=O)N1CC(=C(\c2ccccc2)Cl)\[C@@]2(C=CCC2)C1
• Title of publication: Facile Synthesis of Azaspirocycles via Iron Trichloride-Promoted Cyclization/Chlorination of Cyclic 8-Aryl-5-aza-5-tosyl-2-en-7-yn-1-ols.
• Authors of publication: Yeh, Ming-Chang P; Fang, Cheng-Wei; Lin, Hsin-Hui
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 1830 - 1833
• a: 5.8929 ± 0.0007 Å
• b: 11.5325 ± 0.0014 Å
• c: 29.228 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1986.3 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1093
• 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