Information card for entry 7112365

Structure parameters

• Formula: C20 H25 N5 O2 S
• Calculated formula: C20 H25 N5 O2 S
• SMILES: S=C(NNC(=O)[C@@H](NC(=O)CN(C)C)Cc1ccccc1)Nc1ccccc1
• Title of publication: β-Turn structure in glycinylphenylalanine dipeptide based N-amidothioureas
• Authors of publication: Yan, Xiao-Sheng; Wu, Kun; Yuan, Yuan; Zhan, Ying; Wang, Jin-He; Li, Zhao; Jiang, Yun-Bao
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 79
• Pages of publication: 8943 - 8945
• a: 8.7524 ± 0.0004 Å
• b: 15.1376 ± 0.0007 Å
• c: 15.8697 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2102.58 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0411
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 0.814
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No