Information card for entry 7102252

Structure parameters

• Formula: C13 H22 O2
• Calculated formula: C13 H22 O2
• SMILES: O[C@@H](C=C)[C@H]1[C@@H](O)[C@@]2(CC[C@H]1C2(C)C)C
• Title of publication: Palladium-catalyzed 1,3-diol fragmentation: synthesis of omega-dienyl aldehydes.
• Authors of publication: Kimura, Masanari; Mori, Masahiko; Tamaru, Yoshinao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 43
• Pages of publication: 4504 - 4506
• a: 11.4552 ± 0.0009 Å
• b: 9.839 ± 0.0007 Å
• c: 11.7723 ± 0.001 Å
• α: 90°
• β: 107.632 ± 0.001°
• γ: 90°
• Cell volume: 1264.5 ± 0.17 ų
• Cell temperature: 296.1 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 significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No