Information card for entry 4068785

Structure parameters

• Formula: C16 H20 O2
• Calculated formula: C16 H20 O2
• SMILES: O1[C@H](OCC)[C@H](CCC1)[C@H](C#C)c1ccccc1.O1[C@@H](OCC)[C@@H](CCC1)[C@@H](C#C)c1ccccc1
• Title of publication: Ruthenium-Catalyzed Oxypropargylation of Alkenes
• Authors of publication: Yamauchi, Yoshihiro; Miyake, Yoshihiro; Nishibayashi, Yoshiaki
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 1
• Pages of publication: 48
• a: 9.0679 ± 0.0011 Å
• b: 16.1554 ± 0.0017 Å
• c: 10.0257 ± 0.0011 Å
• α: 90°
• β: 107.737 ± 0.004°
• γ: 90°
• Cell volume: 1398.9 ± 0.3 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No