Information card for entry 1518349

Structure parameters

• Formula: C14 H13 N5 O4
• Calculated formula: C14 H13 N5 O4
• SMILES: O=C1NC(=O)C(=N[O-])C(=O)N1.[NH3+]c1c2cccc(c2ccc1)N
• Title of publication: Solid-state determination of hop bitter acids in beer by UV-MALDI-Orbitrap Mass spectrometry
• Authors of publication: Ivanova, B.; Spiteller, M.
• Journal of publication: Journal of Food Measurement and Characterization
• Year of publication: 2014
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 343 - 355
• a: 11.47 ± 0.007 Å
• b: 5.221 ± 0.003 Å
• c: 23.203 ± 0.014 Å
• α: 90°
• β: 98.103 ± 0.019°
• γ: 90°
• Cell volume: 1375.6 ± 1.4 ų
• Cell temperature: 199 ± 2 K
• Ambient diffraction temperature: 199 ± 2 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: 0.1312
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.1829
• Weighted residual factors for all reflections included in the refinement: 0.2105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No