Information card for entry 7229474

Structure parameters

• Formula: C26 H29 Br N2 O5 S
• Calculated formula: C26 H29 Br N2 O5 S
• SMILES: Brc1c2[C@](NS(=O)C(C)(C)C)(C(=O)N(c2ccc1)Cc1ccccc1)CC1OC(OC(=O)C=1)(C)C
• Title of publication: Asymmetric synthesis of δ-amino acid derivatives via diastereoselective vinylogous Mannich reactions between N-tert-butanesulfinyl imines and dioxinone-derived lithium dienolate
• Authors of publication: Li, Guijun; Xu, Xiaoliang; Tian, Hongchang; Liu, Xiaotong; Chen, Wen; Yang, Xiaodong; Zhang, Hongbin
• Journal of publication: RSC Advances
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 80
• Pages of publication: 50822
• a: 10.0662 ± 0.0014 Å
• b: 15.17 ± 0.002 Å
• c: 17.178 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2623.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No