Information card for entry 7154220

Structure parameters

• Formula: C21 H20 O5
• Calculated formula: C21 H20 O5
• SMILES: O1C(=O)[C@H](c2c(OC)cccc2)[C@H](C(=O)OCC)C=C1c1ccccc1
• Title of publication: N-heterocyclic carbene-catalyzed cyclocondensation of 2-aryl carboxylic acids and enones: highly enantioselective synthesis of δ-lactones.
• Authors of publication: Cheng, Jin-Tang; Chen, Xiang-Yu; Ye, Song
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1313 - 1316
• a: 9.095 ± 0.004 Å
• b: 11.415 ± 0.004 Å
• c: 17.22 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1787.8 ± 1.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No