Information card for entry 4119033

Structure parameters

• Common name: DJS477
• Formula: C20 H22 O5
• Calculated formula: C20 H22 O5
• SMILES: O=C(OC)C1(C(=O)OC)C[C@H]2[C@H](C(=CC(=O)[C@@H]2c2ccccc2)C)C1.O=C(OC)C1(C(=O)OC)C[C@@H]2[C@@H](C(=CC(=O)[C@H]2c2ccccc2)C)C1
• Title of publication: Stereoselective Rhodium-Catalyzed [3 + 2 + 1] Carbocyclization of Alkenylidenecyclopropanes with Carbon Monoxide: Theoretical Evidence for a Trimethylenemethane Metallacycle Intermediate
• Authors of publication: Shivnath Mazumder; Deju Shang; Daniela E. Negru; Mu-Hyun Baik; P. Andrew Evans
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 20569 - 20572
• a: 19.258 ± 0.005 Å
• b: 8.836 ± 0.002 Å
• c: 10.373 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1765.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No