Information card for entry 8107608

Structure parameters

• Formula: C18 H17 N3 O9
• Calculated formula: C18 H17 N3 O9
• SMILES: Oc1ccc2c(OC=C(C2=O)c2cc(N(=O)=O)c(O)cc2)c1C[NH+](C)C.O=N(=O)[O-]
• Title of publication: Synthesis and crystal structure of 1-(7-hydroxy-3-(4-hydroxy-3-nitrophenyl)-4-oxo-4H-chromen-8-yl)-N,N-dimethylmethanaminiumnitrate, C18H17N3O9
• Authors of publication: Chen, Hai-Lin; Yao, Dong-Mei; Luo, Ze-Ping; Wang, Yan-Ping; Tang, Yu-Mei
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 5
• Pages of publication: 949 - 951
• a: 15.3768 ± 0.0003 Å
• b: 7.451 ± 0.0002 Å
• c: 15.6673 ± 0.0005 Å
• α: 90°
• β: 102.7 ± 0.003°
• γ: 90°
• Cell volume: 1751.13 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0472
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No