Information card for entry 4507774

Structure parameters

• Formula: C16 H22 Cl N O2 S
• Calculated formula: C16 H22 Cl N O2 S
• SMILES: N1(S(=O)(=O)c2ccc(C)cc2)C(C(=CCC1)CCl)C(C)C
• Title of publication: Highly Selective FeCl3-Catalyzed Cyclization of β-Sulfonamidoallenes or β-Allenols and Aldehydes
• Authors of publication: Cheng, Jiajia; Tang, Xinjun; Ma, Shengming
• Journal of publication: ACS Catalysis
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 663
• a: 14.8823 ± 0.0006 Å
• b: 15.0709 ± 0.0006 Å
• c: 15.0819 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3382.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No