Information card for entry 8107174

Structure parameters

• Formula: C11 H10 O5
• Calculated formula: C11 H10 O5
• SMILES: c12cc(ccc1cc(C(=O)C)c(=O)o2)O.O
• Title of publication: Crystal structure of 3-acetyl-6-hydroxy-2H-chromen-2-one monohydrate, C11H10O5
• Authors of publication: Xiong, Zhi-Qiang; Yang, Ling; Xiao, Shu-Zhen; Yang, Chen-Yu; Nie, Xu-Liang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 4
• Pages of publication: 635 - 637
• a: 7.041 ± 0.003 Å
• b: 9.339 ± 0.004 Å
• c: 15.614 ± 0.006 Å
• α: 90°
• β: 103.03°
• γ: 90°
• Cell volume: 1000.3 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0399
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No