Information card for entry 2003309

Structure parameters

• Formula: C10 H12 O4
• Calculated formula: C10 H12 O4
• SMILES: COC(=O)c1c(C)cc(c(c1O)C)O
• Title of publication: Antifungal Compounds Isolated from New Zealand Flax: 7-Hydroxy-5-methoxy-6-methylphthalide and 4-Methoxycarbonyl-β-orcinol
• Authors of publication: Gainsford, G. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 4
• Pages of publication: 709 - 712
• a: 7.043 ± 0.002 Å
• b: 18.142 ± 0.007 Å
• c: 7.238 ± 0.002 Å
• α: 90°
• β: 96.44 ± 0.02°
• γ: 90°
• Cell volume: 919 ± 0.5 ų
• Cell temperature: 133 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 significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.052
• Goodness-of-fit parameter for significantly intense reflections: 1.74
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No