Information card for entry 1557295

Structure parameters

• Chemical name: Boc-Tyr(Tet)-OMe
• Formula: C17 H21 N5 O5
• Calculated formula: C17 H21 N5 O5
• SMILES: O(c1nncnn1)c1ccc(cc1)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC
• Title of publication: 3-Bromotetrazine: labelling of macromolecules via monosubstituted bifunctional s-tetrazines
• Authors of publication: Schnell, Simon D.; Hoff, Lukas V.; Panchagnula, Advaita; Wurzenberger, Maximilian H. H.; Klapötke, Thomas M.; Sieber, Simon; Linden, Anthony; Gademann, Karl
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 3042 - 3047
• a: 32.663 ± 0.002 Å
• b: 5.161 ± 0.0002 Å
• c: 11.0162 ± 0.0006 Å
• α: 90°
• β: 94.704 ± 0.005°
• γ: 90°
• Cell volume: 1850.79 ± 0.17 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No