Information card for entry 7114026

Structure parameters

• Chemical name: (1'S,2'R,3'R)-3-[1'-ethyl-1',2'-(isopropylidenedioxy)-3'-hydroxypent-4-enyl]but-2-en-4-olide
• Formula: C16 H24 O5
• Calculated formula: C16 H24 O5
• SMILES: O=C1OCC(=C1)[C@@]1(OC(O[C@@H]1[C@@](O)(CC)C=C)(C)C)CC
• Title of publication: An enantioselective synthetic pathway towards plakortones
• Authors of publication: Lee, Hing Ken; Wong, Henry N. C.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 18
• Pages of publication: 2114 - 2115
• a: 8.2731 ± 0.0004 Å
• b: 11.6606 ± 0.0006 Å
• c: 17.5669 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1694.67 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No