Information card for entry 7106492

Structure parameters

• Common name: Au dienyne product 1b
• Formula: C15 H17 N O2 S
• Calculated formula: C15 H17 N O2 S
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H](C=C)[C@@H]2C=C1)c1ccc(C)cc1.S(=O)(=O)(N1C[C@H]2[C@H](C=C)[C@H]2C=C1)c1ccc(C)cc1
• Title of publication: Au(PPh3)OPOF2-Catalyzed Intramolecular [4+2] Cycloaddition Reaction of Dienynes
• Authors of publication: Soo Min Kim; Ji Hoon Park; Young Keun Chung
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 6719
• a: 11.4368 ± 0.0009 Å
• b: 9.3232 ± 0.0004 Å
• c: 13.8085 ± 0.0011 Å
• α: 90°
• β: 103.023 ± 0.003°
• γ: 90°
• Cell volume: 1434.5 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1103
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No