Information card for entry 7128474

Structure parameters

• Formula: C14 H17 Br Cl N O4 S
• Calculated formula: C14 H17 Br Cl N O4 S
• SMILES: Brc1ccc([C@@H]2N(S(=O)(=O)C(C)(C)C)[C@@]2(Cl)C(=O)OC)cc1.Brc1ccc([C@H]2N(S(=O)(=O)C(C)(C)C)[C@]2(Cl)C(=O)OC)cc1
• Title of publication: Stereoselective synthesis of highly functionalized (<i>Z</i>)-chloroalkene dipeptide isosteres containing an α,α-disubstituted amino acid.
• Authors of publication: Kodama, Yuki; Imai, Saki; Fujimoto, Junko; Sato, Kohei; Mase, Nobuyuki; Narumi, Tetsuo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 56
• Pages of publication: 6915 - 6918
• a: 6.5794 ± 0.0009 Å
• b: 8.0509 ± 0.0019 Å
• c: 33.122 ± 0.006 Å
• α: 90°
• β: 90.055 ± 0.014°
• γ: 90°
• Cell volume: 1754.5 ± 0.6 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 7
• 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: 0.1033
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.2062
• Weighted residual factors for all reflections included in the refinement: 0.2216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No