Information card for entry 2007418

Structure parameters

• Chemical name: 1α-(3'-furyl)-4β,4aβ-epoxy-5,8aα-dimethyl-3-oxohexahydro- 1H-2-benzopyran
• Formula: C15 H16 O4
• Calculated formula: C15 H16 O4
• SMILES: O=C1O[C@@H](c2cocc2)[C@]2([C@]3([C@@H]1O3)C(=CCC2)C)C
• Title of publication: Calodendrolide, a Degraded Limonoid from <i>Calodendrum capense</i>
• Authors of publication: Rajab, Mohamed S.; Fronczek, Frank R.; Rugutt, Joseph K.; Fischer, Nikolaus H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 950 - 952
• a: 9.023 ± 0.0005 Å
• b: 17.894 ± 0.002 Å
• c: 24.469 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3950.7 ± 0.6 ų
• Cell temperature: 299 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.044
• Goodness-of-fit parameter for significantly intense reflections: 1.557
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes