Information card for entry 2105567

Structure parameters

• Common name: penicillic acid
• Chemical name: 4-methoxy-5-hydroxy-5-(2'allyl)-2,5-dihydrofuran-2-one
• Formula: C8 H10 O4
• Calculated formula: C8 H10 O4
• Title of publication: Pseudoacids. I. 4- and 5-Oxoacids
• Authors of publication: Valente, E. J.; Fuller, J. F.; Ball, J. D.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 162 - 173
• a: 15.83 ± 0.02 Å
• b: 15.83 ± 0.02 Å
• c: 7.016 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1758 ± 4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 568 ± 2 K
• Number of distinct elements: 3
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.1411
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections: 0.1406
• Weighted residual factors for significantly intense reflections: 0.1144
• Goodness-of-fit parameter for all reflections: 0.838
• Goodness-of-fit parameter for significantly intense reflections: 1.481
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No