Information card for entry 4132014

Structure parameters

• Formula: C22 H18 N6 O
• Calculated formula: C22 H18 N6 O
• SMILES: O(c1ccc(n2nc(nn2)c2c(c3[nH]ccc3)cccc2c2[nH]ccc2)cc1)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: 18.7948 ± 0.0008 Å
• b: 5.1334 ± 0.0002 Å
• c: 21.0251 ± 0.0009 Å
• α: 90°
• β: 116.317 ± 0.001°
• γ: 90°
• Cell volume: 1818.28 ± 0.13 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: 0.0432
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• 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