Information card for entry 4028461

Structure parameters

• Formula: C33 H31 N O3 S
• Calculated formula: C33 H31 N O3 S
• SMILES: c1ccccc1C#C[C@](c1ccccc1)([C@H](Cc1ccccc1)N(CC=C)S(=O)(=O)c1ccc(C)cc1)O
• 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: 10.6441 ± 0.0009 Å
• b: 7.9916 ± 0.0007 Å
• c: 17.1445 ± 0.0013 Å
• α: 90°
• β: 106.912 ± 0.002°
• γ: 90°
• Cell volume: 1395.3 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No