Information card for entry 7155378

Structure parameters

• Chemical name: (R)-5-((3R,4R,5R)-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([C@@H]1OC(=O)C=C1)(C)C)[C@@H]([C@H](OC)C(C)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: 6.71157 ± 0.00009 Å
• b: 12.95291 ± 0.00017 Å
• c: 20.1272 ± 0.0002 Å
• α: 90°
• β: 97.8329 ± 0.0011°
• γ: 90°
• Cell volume: 1733.42 ± 0.04 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: 0.0506
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No