Information card for entry 1507579

Structure parameters

• Formula: C23 H24 Cl N O2 S
• Calculated formula: C23 H24 Cl N O2 S
• SMILES: c1(ccc(C)cc1)S(=O)(=O)N1CC2(CCCC=C2)C(=C(c2ccccc2)\Cl)\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: 6.5931 ± 0.0002 Å
• b: 38.1706 ± 0.0013 Å
• c: 8.8048 ± 0.0003 Å
• α: 90°
• β: 108.705 ± 0.002°
• γ: 90°
• Cell volume: 2098.8 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0456
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No