Information card for entry 4515959

Structure parameters

• Formula: C15 H24 N4 O3 S
• Calculated formula: C15 H24 N4 O3 S
• SMILES: c1(ccccc1)NC(=S)NNC(=O)[C@H](CC(C)C)NC(=O)C.O
• 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: 10.0167 ± 0.0003 Å
• b: 7.5935 ± 0.0002 Å
• c: 12.506 ± 0.0003 Å
• α: 90°
• β: 107.618 ± 0.003°
• γ: 90°
• Cell volume: 906.61 ± 0.04 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1955
• Weighted residual factors for all reflections included in the refinement: 0.1999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.251
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No