Information card for entry 4022130

Structure parameters

• Formula: C27 H30 N2 O4 S2
• Calculated formula: C27 H30 N2 O4 S2
• SMILES: S(=O)(=O)(N1CC2C(=C(CC=C2)CN(S(=O)(=O)c2ccc(C)cc2)CC#CC)C1)c1ccc(C)cc1
• Title of publication: Au(I)-Catalyzed Cyclization of Enynes Bearing an Olefinic Cycle
• Authors of publication: Sang Ick Lee; Soo Min Kim; Mi Ra Choi; Sun Young Kim; Young Keun Chung; Won-Sik Han; Sang Ook Kang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 9366 - 9372
• a: 13.5935 ± 0.0004 Å
• b: 9.6906 ± 0.0006 Å
• c: 19.9797 ± 0.0012 Å
• α: 90°
• β: 97.708 ± 0.003°
• γ: 90°
• Cell volume: 2608.1 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1211
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1686
• Weighted residual factors for all reflections included in the refinement: 0.2152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No