Information card for entry 7107374

Structure parameters

• Formula: C24 H24 Br N O3 S
• Calculated formula: C24 H24 Br N O3 S
• SMILES: Brc1ccc(C2=C3C(CN(S(=O)(=O)c4ccc(cc4)C)C3)CC(=O)C2=C(C)C)cc1
• Title of publication: Rhodium-catalyzed 1,3-acyloxy migration and subsequent intramolecular [4+2] cycloaddition of vinylallene and unactivated alkyne
• Authors of publication: Suyu Huang; Xiaoxun Li; Claire L. Lin; Ilia A. Guzei; Weiping Tang
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 2204
• a: 7.652 ± 0.002 Å
• b: 8.0993 ± 0.0019 Å
• c: 18.213 ± 0.005 Å
• α: 81.281 ± 0.011°
• β: 84.362 ± 0.011°
• γ: 72.965 ± 0.017°
• Cell volume: 1065 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0336
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No