Information card for entry 7155385

Structure parameters

• Chemical name: (3S,5S,6S,7S)-5,7-bis((tert-butyldimethylsilyl)oxy)-4,4,6,8-tetramethylnon-1-en-3-yl acrylate
• Formula: C28.15 H54.38 O4 Si2
• Calculated formula: C28 H54 O4 Si2
• SMILES: [Si](C(C)(C)C)(O[C@@H](C(C)C)[C@H](C)[C@H](O[Si](C(C)(C)C)(C)C)C(C)(C)[C@H](C=C)OC(=O)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: 16.5936 ± 0.0003 Å
• b: 16.0072 ± 0.0003 Å
• c: 12.75162 ± 0.00019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3387.05 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1042
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.255
• Weighted residual factors for all reflections included in the refinement: 0.2637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No