Information card for entry 4028462

Structure parameters

• Formula: C33.25 H29.5 Cl0.5 N O2 S
• Calculated formula: C33.25 H29.5 Cl0.5 N O2 S
• Title of publication: Gold-Catalyzed Domino Aminocyclization/1,3-Sulfonyl Migration of N-Substituted N-Sulfonyl-aminobut-3-yn-2-ols to 1-Substituted 3-Sulfonyl-1H-pyrroles
• Authors of publication: Wan Teng Teo; Weidong Rao; Ming Joo Koh; Philip Wai Hong Chan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 7508 - 7517
• a: 9.8047 ± 0.0011 Å
• b: 15.1178 ± 0.0019 Å
• c: 19.35 ± 0.003 Å
• α: 102.154 ± 0.003°
• β: 90.787 ± 0.004°
• γ: 103.19 ± 0.004°
• Cell volume: 2724.1 ± 0.6 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.1211
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.2165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No