Information card for entry 4103956

Structure parameters

• Formula: C13 H18 O3
• Calculated formula: C13 H18 O3
• SMILES: O=C1[C@@]2([C@H](CCC1(C)C)[C@H]2C=C)C(=O)OC.O=C1[C@]2([C@@H](CCC1(C)C)[C@@H]2C=C)C(=O)OC
• Title of publication: Development of a Formal [4 + 1] Cycloaddition: Pd(OAc)2-Catalyzed Intramolecular Cyclopropanation of 1,3-Dienyl β-Keto Esters and MgI2-Promoted Vinylcyclopropane-Cyclopentene Rearrangement
• Authors of publication: Rockford W. Coscia; Tristan H. Lambert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 2496 - 2498
• a: 8.3469 ± 0.0004 Å
• b: 14.3509 ± 0.0007 Å
• c: 10.0116 ± 0.0005 Å
• α: 90°
• β: 90.293 ± 0.001°
• γ: 90°
• Cell volume: 1199.23 ± 0.1 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.0395
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No