Information card for entry 2205696

Structure parameters

• Common name: 3-hydroxykojic acid
• Chemical name: 3,5-dihydroxy-2-hydroxymethyl-4H-pyran-4-one
• Formula: C6 H6 O5
• Calculated formula: C6 H6 O5
• SMILES: o1cc(O)c(=O)c(O)c1CO
• Title of publication: 3,5-Dihydroxy-2-hydroxymethyl-4<i>H</i>-pyran-4-one
• Authors of publication: Yao, Guang-Min; Wang, Yu-Bo; Wang, Li-Quan; Qin, Guo-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1403 - o1405
• a: 8.2045 ± 0.0009 Å
• b: 8.9704 ± 0.001 Å
• c: 9.6826 ± 0.001 Å
• α: 93.026 ± 0.002°
• β: 109.337 ± 0.002°
• γ: 109.787 ± 0.002°
• Cell volume: 621.71 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes