Information card for entry 4025118

Structure parameters

• Formula: C27 H24 O2
• Calculated formula: C27 H24 O2
• SMILES: O=C1[C@]2(C=C(c3ccccc3)c3ccccc3)COC[C@H]1C[C@H]2c1ccccc1.O=C1[C@@]2(C=C(c3ccccc3)c3ccccc3)COC[C@@H]1C[C@@H]2c1ccccc1
• Title of publication: Silver- and Gold-Catalyzed Intramolecular Rearrangement of Propargylic Alcohols Tethered with Methylenecyclopropanes: Stereoselective Synthesis of Allenylcyclobutanols and 1-Vinyl-3-oxabicyclo[3.2.1]octan-8-one Derivatives
• Authors of publication: Liang-Feng Yao; Yin Wei; Min Shi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 9466 - 9469
• a: 11.3164 ± 0.0012 Å
• b: 17.6548 ± 0.0019 Å
• c: 20.537 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4103 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.1231
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.1888
• Weighted residual factors for all reflections included in the refinement: 0.2259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No