Information card for entry 7155382

Structure parameters

• Chemical name: (S)-5-((3S,4S,5S)-3,5-dimethoxy-2,4,6-trimethylheptan-2-yl)furan-2(5H)-one
• Formula: C16 H28 O4
• Calculated formula: C16 H28 O4
• SMILES: O([C@@H]([C@H]([C@@H](OC)C(C)C)C)C([C@H]1OC(=O)C=C1)(C)C)C
• Title of publication: Synthesis and biological evaluation of simplified pironetin analogues with modifications in the side chain and the lactone ring.
• Authors of publication: Roldán, Steven; Cardona, Adrià; Conesa, Laura; Murga, Juan; Falomir, Eva; Carda, Miguel; Marco, J. Alberto
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 220 - 232
• a: 6.71457 ± 0.00006 Å
• b: 12.74183 ± 0.00011 Å
• c: 19.91482 ± 0.00019 Å
• α: 90°
• β: 98.6786 ± 0.0009°
• γ: 90°
• Cell volume: 1684.32 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No