Information card for entry 4038565

Structure parameters

• Formula: C26 H35 N9 O4 S2
• Calculated formula: C26 H35 N9 O4 S2
• Title of publication: Turn Conformation of β-Amino Acid Based Short Peptides Promoted by an Amidothiourea Moiety at C-Terminus.
• Authors of publication: Zhang, Yanhan; Yan, Xiaosheng; Cao, Jinlian; Weng, Peimin; Miao, Daiyu; Li, Zhao; Jiang, Yun-Bao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 10.7556 ± 0.0002 Å
• b: 7.9327 ± 0.0002 Å
• c: 17.5581 ± 0.0004 Å
• α: 90°
• β: 96.939 ± 0.002°
• γ: 90°
• Cell volume: 1487.1 ± 0.06 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No