Information card for entry 1514617

Structure parameters

• Formula: C17 H31 Cl N2 O6
• Calculated formula: C17 H31 Cl N2 O6
• SMILES: COC(=O)[C@@H](NC(=O)OC(C)(C)C)C[C@H](CCNC(=O)OC(C)(C)C)Cl
• Title of publication: Scalable synthesis of γ-thiolysine starting from lysine and a side by side comparison with δ-thiolysine in non-enzymatic ubiquitination
• Authors of publication: Merkx, Remco; de Bruin, Gerjan; Kruithof, Art; van den Bergh, Toine; Snip, Erwin; Lutz, Martin; El Oualid, Farid; Ovaa, Huib
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 4494
• a: 32.591 ± 0.003 Å
• b: 32.591 ± 0.003 Å
• c: 5.1877 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4772 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No