Information card for entry 1502602

Structure parameters

• Formula: C22 H25 N O5 S
• Calculated formula: C22 H25 N O5 S
• SMILES: c1ccccc1C(=O)C[C@H]1CCN(C[C@@]1(C(=O)C)O)S(=O)(=O)c1ccc(cc1)C.c1ccccc1C(=O)C[C@@H]1CCN(C[C@]1(C(=O)C)O)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Au-catalyzed piperidine synthesis via tandem acyloxy migration/intramolecular [3 + 2] cycloaddition of enynyl esters.
• Authors of publication: Zheng, Huaiji; Huo, Xing; Zhao, Changgui; Jing, Peng; Yang, Juan; Fang, Bowen; She, Xuegong
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 6448 - 6451
• a: 24.901 ± 0.017 Å
• b: 7.639 ± 0.005 Å
• c: 11.23 ± 0.008 Å
• α: 90°
• β: 100.741 ± 0.009°
• γ: 90°
• Cell volume: 2099 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1358
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No