Information card for entry 4118637

Structure parameters

• Formula: C27 H30 O3
• Calculated formula: C27 H30 O3
• SMILES: c1ccccc1/C=C/[C@@](C(=C=C(C1CCCCC1)C)c1ccccc1)(C(=O)OC)O
• Title of publication: Scope and Mechanistic Analysis of the Enantioselective Synthesis of Allenes by Rhodium-Catalyzed Tandem Ylide Formation/[2,3]-Sigmatropic Rearrangement between Donor/Acceptor Carbenoids and Propargylic Alcohols
• Authors of publication: Zhanjie Li; Vyacheslav Boyarskikh; Jørn H. Hansen; Jochen Autschbach; Djamaladdin G. Musaev; Huw M. L. Davies
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 15497 - 15504
• a: 5.7202 ± 0.0002 Å
• b: 14.8351 ± 0.0006 Å
• c: 26.7155 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2267.07 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No