Information card for entry 4029184

Structure parameters

• Common name: (Boc-Aib-S)2
• Formula: C18 H32 N2 O6 S2
• Calculated formula: C18 H32 N2 O6 S2
• SMILES: S(SC(=O)C(NC(=O)OC(C)(C)C)(C)C)C(=O)C(NC(=O)OC(C)(C)C)(C)C
• Title of publication: Thioacetic Acid/NaSH-Mediated Synthesis of N-Protected Amino Thioacids and Their Utility in Peptide Synthesis.
• Authors of publication: Mali, Sachitanand M.; Gopi, Hosahudya N.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 6
• Pages of publication: 2377 - 2383
• a: 23.375 ± 0.011 Å
• b: 9.575 ± 0.004 Å
• c: 10.58 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2368 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 0.766
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No