Information card for entry 7155957

Structure parameters

• Chemical name: N-(2-(2,4-dioxo-2H-benzo[d][1,3]oxazin-1(4H)-yl)ethyl)-N,N-dimethylethynaminium bromide
• Formula: C15 H17 Br N2 O3
• Calculated formula: C15 H17 Br N2 O3
• SMILES: [Br-].O1C(=O)c2ccccc2N(C1=O)CC[N+](CC#C)(C)C
• Title of publication: Water-soluble and UV traceable isatoic anhydride-based reagents for bioconjugation
• Authors of publication: Fessler, Adam B.; Garmon, Corey B.; Heavey, Thomas; Fowler, Anthony John; Ogle, Craig
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2017
• a: 7.1025 ± 0.0004 Å
• b: 17.9372 ± 0.0015 Å
• c: 11.9529 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1522.79 ± 0.19 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No