Information card for entry 1559227

Structure parameters

• Common name: Isoethuliacoumarin A
• Formula: C25 H30 O6
• Calculated formula: C25 O6
• SMILES: o1c(=O)c2[C@](C=C)(C[C@@](Oc2c2c(cccc12)C)(OC(=O)[C@@H](C)CC)[C@@H]1OC1(C)C)C
• Title of publication: The Absolute and Relative Configuration of the Molluscicides Ethuliacoumarin A and Isoethuliacoumarin A
• Authors of publication: Larsen, I. Kjoller; Lemmich, E.; Thiilborg, S. T.; Nielsen, H. M.; Piedade, Fatima M.; Kady, M. M.; Christensen, S. Brogger
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1992
• Journal volume: 46
• Pages of publication: 750 - 756
• a: 12.1733 ± 0.0005 Å
• b: 13.4935 ± 0.0009 Å
• c: 14.5012 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2382 ± 0.2 ų
• Ambient diffraction temperature: 105 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 significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No