Information card for entry 4114304

Structure parameters

• Formula: C15 H13 Cl2 N O2 S
• Calculated formula: C15 H13 Cl2 N O2 S
• SMILES: c1(ccccc1)/C(=C(\CCl)NS(=O)(=O)c1ccccc1)Cl
• Title of publication: A Catalytic Reaction of Alkynes via Multiple-Site Functionalization
• Authors of publication: Subramanian Karur; S. R. S. Saibabu Kotti; Xin Xu; John F. Cannon; Allan Headley; Guigen Li
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 13340 - 13341
• a: 16.4042 ± 0.0013 Å
• b: 9.1502 ± 0.0011 Å
• c: 21.1802 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3179.2 ± 0.5 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: 0.0939
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No