Information card for entry 7155157

Structure parameters

• Formula: C24 H20 N4 O2 S
• Calculated formula: C24 H20 N4 O2 S
• SMILES: c12ccccc1n(C(=S)[C@H](C)NC(=O)OCC1c3ccccc3c3ccccc13)nn2
• Title of publication: Chemoselective modifications for the traceless ligation of thioamide-containing peptides and proteins.
• Authors of publication: Wang, Yanxin J.; Szantai-Kis, D Miklos; Petersson, E. James
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 26
• Pages of publication: 6262 - 6269
• a: 4.9002 ± 0.0003 Å
• b: 16.6369 ± 0.0009 Å
• c: 25.4887 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2077.9 ± 0.2 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 5
• 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: 0.0416
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No