Information card for entry 7118343

Structure parameters

• Formula: C24 H31 Br N2 O3 S
• Calculated formula: C24 H31 Br N2 O3 S
• SMILES: Brc1ccc(cc1)[C@@H](NS(=O)C(C)(C)C)[C@](O)(c1ccccc1)C(=O)N1CCCCC1
• Title of publication: Carbamoyl anion-initiated cascade reaction for stereoselective synthesis of substituted α-hydroxy-β-amino amides.
• Authors of publication: Lin, Chao-Yang; Ma, Peng-Ju; Sun, Zhao; Lu, Chong-Dao; Xu, Yan-Jun
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 5
• Pages of publication: 912 - 915
• a: 9.891 ± 0.013 Å
• b: 16.14 ± 0.02 Å
• c: 16.21 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2588 ± 6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.186
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1683
• Weighted residual factors for all reflections included in the refinement: 0.226
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No