Information card for entry 4071659

Structure parameters

• Formula: C8 H12 O2
• Calculated formula: C8 H12 O2
• SMILES: O[C@]1(C#C)[C@@H](O)CCCC1.O[C@@]1(C#C)[C@H](O)CCCC1
• Title of publication: Ruthenium-Catalyzed Intramolecular Cyclization of 3-Butyne-1,2-diols into Furans
• Authors of publication: Yada, Yukito; Miyake, Yoshihiro; Nishibayashi, Yoshiaki
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 14
• Pages of publication: 3614
• a: 10.5911 ± 0.0012 Å
• b: 11.79 ± 0.0015 Å
• c: 12.2848 ± 0.0014 Å
• α: 66.034 ± 0.003°
• β: 62.98 ± 0.002°
• γ: 67.991 ± 0.003°
• Cell volume: 1214.2 ± 0.3 ų
• Cell temperature: 296.1 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 significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.1358
• 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