Information card for entry 2224747

Structure parameters

• Chemical name: 6-Hydroxymethyl-4-methoxy-2<i>H</i>-pyran-2-one
• Formula: C7 H8 O4
• Calculated formula: C7 H8 O4
• SMILES: o1c(=O)cc(OC)cc1CO
• Title of publication: 6-Hydroxymethyl-4-methoxy-2<i>H</i>-pyran-2-one (Opuntiol)
• Authors of publication: Abbasi, Muhammad Athar; Shahzadi, Tayyaba; Akkurt, Mehmet; Aziz-ur-Rehman; Riaz, Tauheeda
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o199
• a: 4.0499 ± 0.0005 Å
• b: 18.101 ± 0.002 Å
• c: 9.4743 ± 0.0013 Å
• α: 90°
• β: 96.72 ± 0.007°
• γ: 90°
• Cell volume: 689.76 ± 0.15 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes