Information card for entry 4131414

Structure parameters

• Formula: C18 H17 N3 O4
• Calculated formula: C18 H17 N3 O4
• SMILES: O(C)C(=O)Cc1c[nH]c2ccc(O)c(/N=N/c3ccc(OC)cc3)c12
• Title of publication: A Chemoselective Rapid Azo-Coupling Reaction (CRACR) for Unclickable Bioconjugation.
• Authors of publication: Addy, Partha Sarathi; Erickson, Sarah B.; Italia, James S.; Chatterjee, Abhishek
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 34
• Pages of publication: 11670 - 11673
• a: 16.7674 ± 0.0009 Å
• b: 5.6048 ± 0.0003 Å
• c: 17.3363 ± 0.001 Å
• α: 90°
• β: 95.623 ± 0.005°
• γ: 90°
• Cell volume: 1621.39 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No