Information card for entry 2005503

Structure parameters

• Chemical name: 3-Hydroxy-2-methyl-4H-pyran-4-on-4-ium Chloride
• Formula: C6 H7 Cl O3
• Calculated formula: C6 H7 Cl O3
• SMILES: Oc1c(O)cc[o+]c1C.[Cl-]
• Title of publication: Maltol Hydrochloride
• Authors of publication: Bilodeau, D.; Beauchamp, A. L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2633 - 2636
• a: 9.676 ± 0.002 Å
• b: 6.579 ± 0.002 Å
• c: 11.215 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 713.9 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for all reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.0689
• Goodness-of-fit parameter for all reflections: 0.973
• Goodness-of-fit parameter for significantly intense reflections: 1.063
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No