Information card for entry 4025742

Structure parameters

• Formula: C19 H23 Cl O5
• Calculated formula: C19 H23 Cl O5
• SMILES: Cl[C@H]1CC(=O)CCCC=Cc2cc(OC)cc(O)c2C(=O)O[C@H](C1)C
• Title of publication: Access to Resorcylic Acid Lactonesvia Phosphonate Based Intramolecular Olefination
• Authors of publication: Carmela Napolitano; Patrick McArdle; Paul V. Murphy
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7404 - 7407
• a: 8.9909 ± 0.0002 Å
• b: 9.072 ± 0.0002 Å
• c: 11.1381 ± 0.0003 Å
• α: 90°
• β: 99.743 ± 0.003°
• γ: 90°
• Cell volume: 895.38 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No