Information card for entry 7151853

Structure parameters

• Formula: C12 H12 O4
• Calculated formula: C12 H12 O4
• SMILES: O[C@]([C@H](O)C#C)(c1ccccc1)C(=O)OC.O[C@@]([C@@H](O)C#C)(c1ccccc1)C(=O)OC
• Title of publication: Diastereoselective three-component reactions of aryldiazoacetates with alcohols/water and alkynals: application to substituted enelactones.
• Authors of publication: Han, Xingchun; Jiang, Liqing; Tang, Min; Hu, Wenhao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 3839 - 3843
• a: 10.4347 ± 0.0008 Å
• b: 15.9131 ± 0.0012 Å
• c: 14.1048 ± 0.001 Å
• α: 90°
• β: 109.487 ± 0.001°
• γ: 90°
• Cell volume: 2207.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No