Information card for entry 4027566

Structure parameters

• Formula: C14 H20 O4
• Calculated formula: C14 H20 O4
• SMILES: O(C(=O)C#C[C@@H](O)[C@]12O[C@@]2(CCCC1(C)C)C)C
• Title of publication: Mechanistic and Sterochemical Insights on the Pt-Catalyzed Rearrangement of Oxiranylpropargylic Esters to Cyclopentenones
• Authors of publication: Adán B. González-Pérez; Belén Vaz; Olalla Nieto Faza; Ángel R. de Lera
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 8733 - 8743
• a: 6.579 ± 0.002 Å
• b: 8.691 ± 0.003 Å
• c: 12.535 ± 0.005 Å
• α: 90°
• β: 97.438 ± 0.007°
• γ: 90°
• Cell volume: 710.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No