Information card for entry 7120863

Structure parameters

• Formula: C35 H36 N6 O2 S
• Calculated formula: C35 H36 N6 O2 S
• SMILES: S=C(NNC(=O)C1N(C(=O)Cc2ccc(N(C)C)cc2)CCC1)NCc1ccc2c3c1ccc1c3c(cc2)ccc1.N#CC
• Title of publication: Folded short azapeptide for conformation switching based fluorescent sensing
• Authors of publication: Yuan, Yuan; Yan, Xiao-Sheng; Li, Xiao-Rui; Cao, Jin-Lian; Li, Zhao; Jiang, Yun-Bao
• Journal of publication: Chemical Communications
• Year of publication: 2017
• a: 14.7 ± 0.002 Å
• b: 8.4865 ± 0.0012 Å
• c: 26.024 ± 0.004 Å
• α: 90°
• β: 98.902 ± 0.013°
• γ: 90°
• Cell volume: 3207.4 ± 0.8 ų
• Cell temperature: 118.6 ± 0.5 K
• Ambient diffraction temperature: 118.6 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1668
• Residual factor for significantly intense reflections: 0.1428
• Weighted residual factors for significantly intense reflections: 0.3548
• Weighted residual factors for all reflections included in the refinement: 0.3757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No