Information card for entry 2000577

Structure parameters

• Formula: C20 H28 O5
• Calculated formula: C20 H28 O5
• SMILES: O1C(=O)[C@@H]2[C@@H](O[C@@](O)([C@H]2C)C)[C@@H]([C@H]1[C@@H](COCc1ccccc1)C)C.O1C(=O)[C@H]2[C@H](O[C@](O)([C@@H]2C)C)[C@H]([C@@H]1[C@H](COCc1ccccc1)C)C
• Title of publication: {2<i>S</i>-[2α,3α,3aβ,6β(<i>R</i>*),7α,7aα]}-6-(3-Benzyloxy-2-propyl)-2-hydroxy-2,3,7-trimethylhexahydro-4<i>H</i>-furo[3,2-<i>c</i>]pyran-4-one, a rearrangement product of pyranone derivatives in the tirandamycin A series
• Authors of publication: Parvez, M.; Lin, M.-T.; DeShong, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1992
• Journal volume: 48
• Journal issue: 10
• Pages of publication: 1906 - 1908
• a: 11.157 ± 0.002 Å
• b: 11.873 ± 0.004 Å
• c: 7.703 ± 0.001 Å
• α: 94.54 ± 0.02°
• β: 106.08 ± 0.02°
• γ: 72.84 ± 0.02°
• Cell volume: 936.8 ± 0.4 ų
• Cell temperature: 293 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.0708
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No