Information card for entry 8104610

Structure parameters

• Formula: C20 H19 N O10 S
• Calculated formula: C20 H19 N O10 S
• Title of publication: Synthesis and crystal structure of 5-(8-((3-carboxyazetidin-1-ium-1-yl)methyl)-7-hydroxy-4-oxo-4H-chromen-3-yl)-2-hydroxybenzenesulfonate monohydrate, C20H19NO10S
• Authors of publication: Chen, Hai-Lin; Huang, Xiu-Xiang; Yao, Dong-Mei; Wang, Yan-Ping; Lu, Xiao-Bing
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 6
• Pages of publication: 1371 - 1373
• a: 8.347 ± 0.0002 Å
• b: 9.6701 ± 0.0002 Å
• c: 12.9523 ± 0.0003 Å
• α: 102.413 ± 0.002°
• β: 103.199 ± 0.002°
• γ: 97.753 ± 0.002°
• Cell volume: 975.26 ± 0.04 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No