Information card for entry 4025180

Structure parameters

• Formula: C26 H22 N2 O2 S
• Calculated formula: C26 H22 N2 O2 S
• SMILES: S(=O)(=O)(n1cc(C)c(C(c2ccc(C#N)cc2)c2ccccc2)c1)c1ccc(cc1)C
• Title of publication: Efficient Construction of Five-Membered Aromatic and Nonaromatic Heterocycles from 1,6-Enynes by a Palladium-Catalyzed Domino Coupling/Cycloisomerization Process
• Authors of publication: Tuan-jie Meng; Yimin Hu; Shaowu Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 582 - 588
• a: 8.609 ± 0.0017 Å
• b: 11.007 ± 0.002 Å
• c: 13.027 ± 0.003 Å
• α: 72.25 ± 0.03°
• β: 82.15 ± 0.03°
• γ: 77.59 ± 0.03°
• Cell volume: 1144.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1654
• Weighted residual factors for all reflections included in the refinement: 0.2013
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No