Information card for entry 1504489

Structure parameters

• Formula: C16 H16 O4
• Calculated formula: C16 H16 O4
• SMILES: O1C(OC(=O)C2(C1=O)[C@H]([C@@H]2C=C)c1ccccc1)(C)C.O1C(OC(=O)C2(C1=O)[C@@H]([C@H]2C=C)c1ccccc1)(C)C
• Title of publication: Sequential Rh(I)/Pd-catalyzed 1,4-addition/intramolecular allylation: stereocontrolled construction of gamma-butyrolactones and cyclopropanes.
• Authors of publication: Fillion, Eric; Carret, Sébastien; Mercier, Lauren G.; Trépanier, Vincent E
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 3
• Pages of publication: 437 - 440
• a: 8.4625 ± 0.0004 Å
• b: 9.1299 ± 0.0004 Å
• c: 10.2463 ± 0.0004 Å
• α: 79.825 ± 0.001°
• β: 66.563 ± 0.001°
• γ: 76.482 ± 0.001°
• Cell volume: 703.1 ± 0.05 ų
• Cell temperature: 180 ± 1 K
• Ambient diffraction temperature: 180 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No