Information card for entry 4022129

Structure parameters

• Formula: C38 H38 N2 O4 S2
• Calculated formula: C38 H39 N2 O4 S2
• SMILES: S(=O)(=O)(N1[C@@H]([C@H]2CN(S(=O)(=O)c3ccc(cc3)C)C[C@@H]3[C@@]2(c2ccccc2)C3)C[C@]2(c3ccccc3)[C@H](C1)C2)c1ccc(cc1)C.S(=O)(=O)(N1[C@H]([C@@H]2CN(S(=O)(=O)c3ccc(cc3)C)C[C@H]3[C@]2(c2ccccc2)C3)C[C@@]2(c3ccccc3)[C@@H](C1)C2)c1ccc(cc1)C
• 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: 28.4738 ± 0.0017 Å
• b: 49.755 ± 0.003 Å
• c: 9.3187 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13202 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0994
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No