Information card for entry 7132210

Structure parameters

• Formula: C16 H17 N5 O3
• Calculated formula: C16 H17 N5 O3
• SMILES: n1(nncc1)c1[nH]c2ccccc2c1C[C@@H](C(=O)OC)NC(=O)C
• Title of publication: Selective modification of tryptophan in polypeptides <i>via</i> C-N coupling with azoles using <i>in situ</i>-generated iodine-based oxidants in aqueous media.
• Authors of publication: Watanabe, Shunsuke; Wada, Yuki; Kawano, Masaki; Higashibayashi, Shuhei; Sugai, Takeshi; Hanaya, Kengo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• a: 8.78319 ± 0.00006 Å
• b: 10.61767 ± 0.00007 Å
• c: 9.51916 ± 0.00006 Å
• α: 90°
• β: 114.958 ± 0.0008°
• γ: 90°
• Cell volume: 804.83 ± 0.011 ų
• Cell temperature: 123.15 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No