Information card for entry 4515958

Structure parameters

• Formula: C12 H16 N4 O2 S
• Calculated formula: C12 H16 N4 O2 S
• SMILES: c1ccccc1NC(=S)NNC(=O)[C@H](C)NC(=O)C
• Title of publication: Short Azapeptides of Folded Structures in Aqueous Solutions.
• Authors of publication: Yan, Xiao-Sheng; Luo, Huan; Zou, Kun-Shan; Cao, Jin-Lian; Li, Zhao; Jiang, Yun-Bao
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 4786 - 4790
• a: 7.661 ± 0.0005 Å
• b: 7.8138 ± 0.0004 Å
• c: 23.4172 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1401.79 ± 0.16 ų
• Cell temperature: 173 ± 0.14 K
• Ambient diffraction temperature: 173 ± 0.14 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: 0.081
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.2093
• Weighted residual factors for all reflections included in the refinement: 0.2168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No