Information card for entry 7105644

Structure parameters

• Common name: ubql01
• Formula: C14 H11 N O
• Calculated formula: C14 H11 N O
• SMILES: Oc1ccc(C2=N[C@@H]2c2ccccc2)cc1
• Title of publication: Azirine ligation: fast and selective protein conjugation via photoinduced azirine-alkene cycloaddition.
• Authors of publication: Lim, Reyna K. V.; Lin, Qing
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 42
• Pages of publication: 7993 - 7995
• a: 5.4973 ± 0.0007 Å
• b: 8.3407 ± 0.0011 Å
• c: 11.8458 ± 0.0016 Å
• α: 90°
• β: 90.166 ± 0.003°
• γ: 90°
• Cell volume: 543.14 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0776
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No