Information card for entry 7155381

Structure parameters

• Chemical name: (3S,4S,5S)-2,4,6,6-tetramethyloct-7-ene-3,5-diol
• Formula: C12 H24 O2
• Calculated formula: C12 H24 O2
• SMILES: O[C@@H]([C@H]([C@@H](O)C(C)C)C)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: 6.35866 ± 0.00012 Å
• b: 9.99503 ± 0.00017 Å
• c: 20.4733 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1301.18 ± 0.04 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: 0.0469
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No