Information card for entry 2013325

Structure parameters

• Common name: austdiol
• Chemical name: (7R,8S)-7,8-dihydroxy-3,7-dimethyl-6-oxo-7,8-dihydro- 6H-isochromene-5-carbaldehyde
• Formula: C12 H12 O5
• Calculated formula: C12 H12 O5
• SMILES: O=C[C@@H]1C2=CC(=OC=C2[C@H](O)[C@@](O)(C1=O)C)C
• Title of publication: The fungal metabolite austdiol
• Authors of publication: Lo Presti, Leonardo; Soave, Raffaella; Destro, Riccardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o199 - o201
• a: 8.448 ± 0.001 Å
• b: 19.938 ± 0.001 Å
• c: 6.428 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1082.7 ± 0.2 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes