Information card for entry 1507513

Structure parameters

• Formula: C17 H30 O4
• Calculated formula: C17 H30 O4
• SMILES: O1[C@H](O/C(=C\C(=O)O)[C@H]1CCCCCC)CCCCCC.O1[C@@H](O/C(=C\C(=O)O)[C@@H]1CCCCCC)CCCCCC
• Title of publication: Alkynoates as a Source of Reactive Alkylinides for Aldehyde Addition Reactions
• Authors of publication: de Armas, Pedro; García-Tellado, Fernando; Marrero-Tellado, José J.; Tejedor, David; Maestro, Miguel A.; Gonzalez-Platas, Javier
• Journal of publication: Organic Letters
• Year of publication: 2001
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 1905
• a: 8.653 ± 0.001 Å
• b: 10.035 ± 0.002 Å
• c: 12.381 ± 0.002 Å
• α: 102.262 ± 0.012°
• β: 110.021 ± 0.011°
• γ: 103.18 ± 0.01°
• Cell volume: 932.6 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1349
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections: 0.2602
• Weighted residual factors for all reflections included in the refinement: 0.2188
• Goodness-of-fit parameter for all reflections: 1.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No