Information card for entry 4507773

Structure parameters

• Formula: C19 H19 Cl2 N O2 S
• Calculated formula: C19 H19 Cl2 N O2 S
• SMILES: S(=O)(=O)(N1CCC=C(C1c1ccccc1Cl)CCl)c1ccc(cc1)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: 7.077 ± 0.002 Å
• b: 7.792 ± 0.002 Å
• c: 17.241 ± 0.005 Å
• α: 83.163 ± 0.006°
• β: 83.039 ± 0.006°
• γ: 75.993 ± 0.006°
• Cell volume: 911.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No