Information card for entry 4132013

Structure parameters

• Formula: C32 H34 N6 O5
• Calculated formula: C32 H34 N6 O5
• SMILES: O(C(=O)n1c(c2c(c3nn(nn3)c3ccc(OC)cc3)c(c3n(C(=O)OC(C)(C)C)ccc3)ccc2)ccc1)C(C)(C)C
• Title of publication: Sterically Shielded, Stabilized Nitrile Imine for Rapid Bioorthogonal Protein Labeling in Live Cells.
• Authors of publication: An, Peng; Lewandowski, Tracey M.; Erbay, Tuğçe G; Liu, Peng; Lin, Qing
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 14
• Pages of publication: 4860 - 4868
• a: 11.8321 ± 0.0005 Å
• b: 13.4953 ± 0.0006 Å
• c: 19.2839 ± 0.0009 Å
• α: 90°
• β: 105.58 ± 0.001°
• γ: 90°
• Cell volume: 2966.1 ± 0.2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• 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: 0.0414
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No