Information card for entry 8107284

Structure parameters

• Formula: C19 H14 N4 O11
• Calculated formula: C19 H14 N4 O11
• SMILES: Oc1ccc2c(OC=C(C2=O)c2cc(N(=O)=O)c(O)c(N(=O)=O)c2)c1CN(N=O)CCC(=O)O
• Title of publication: Synthesis and crystal structure of 3-(((7-hydroxy-3-(4-hydroxy-3,5-dinitrophenyl)-4-oxo-4H-chromen-8-yl)methyl)(nitroso)amino)propanoic acid, C19H14N4O11
• Authors of publication: Chen, Hai-Lin; Yao, Dong-Mei; Luo, Ze-Ping; Wang, Yan-Ping; Luo, Li-Sheng
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 6
• Pages of publication: 1029 - 1031
• a: 17.855 ± 0.004 Å
• b: 18.214 ± 0.004 Å
• c: 14.193 ± 0.003 Å
• α: 90°
• β: 124.32 ± 0.03°
• γ: 90°
• Cell volume: 3812 ± 2 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1867
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No