Information card for entry 2005587

Structure parameters

• Formula: C6 H6 O3
• Calculated formula: C6 H6 O3
• SMILES: O=c1ccoc(c1O)C
• Title of publication: Two Polymorphic Forms of 3-Hydroxy-2-methyl-4H-pyran-4-one (Maltol)
• Authors of publication: Burgess, J.; Fawcett, J.; Russell, D. R.; Hider, R. C.; Hossain, M. B.; Stoner, C. R.; van der Helm, D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2917 - 2920
• a: 7.134 ± 0.001 Å
• b: 12.152 ± 0.002 Å
• c: 13.304 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1153.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No