Information card for entry 4027567

Structure parameters

• Formula: C16 H22 O5
• Calculated formula: C16 H22 O5
• SMILES: O(C(=O)[C@]1(OC(=O)C)C(=O)C=C2C(CCC[C@]12C)(C)C)C.O(C(=O)[C@@]1(OC(=O)C)C(=O)C=C2C(CCC[C@@]12C)(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: 12.2137 ± 0.0013 Å
• b: 6.9492 ± 0.0008 Å
• c: 37.007 ± 0.004 Å
• α: 90°
• β: 96.598 ± 0.002°
• γ: 90°
• Cell volume: 3120.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No