Information card for entry 8107706

Structure parameters

• Formula: C22 H22 N2 O9
• Calculated formula: C22 H22 N2 O9
• Title of publication: Synthesis and crystal structure of 1-((7-hydroxy-3-(4-hydroxy-3-nitrophenyl)-4-oxo-4H-chromen-8-yl)methyl)piperidin-1-ium-4-carboxylate monohydrate, C22H22N2O9
• Authors of publication: Chen, Hai-Lin; Li, Xian; Yao, Dong-Mei; Luo, Ze-Ping; Wang, Yan-Ping; Lan, Jian-Jing
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 6
• Pages of publication: 1215 - 1217
• a: 7.7374 ± 0.0003 Å
• b: 29.1082 ± 0.0011 Å
• c: 8.7595 ± 0.0003 Å
• α: 90°
• β: 96.853 ± 0.003°
• γ: 90°
• Cell volume: 1958.74 ± 0.13 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: 0.0673
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No