Information card for entry 7228734

Structure parameters

• Formula: C14 H13 Cl O5
• Calculated formula: C14 H13 Cl O5
• SMILES: Clc1ccc([C@@](O)([C@H]2OC(=O)C=C2)C(=O)OCC)cc1.Clc1ccc([C@](O)([C@@H]2OC(=O)C=C2)C(=O)OCC)cc1
• Title of publication: Supramolecular Synthons in the Gamma-Hydroxybutenolides
• Authors of publication: De Rosa, Margherita; La Manna, Pellegrino; Soriente, Annunziata; Gaeta, Carmine; Talotta, Carmen; Hickey, Neal; Geremia, Silvano; Neri, Placido
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 11.651 ± 0.0005 Å
• b: 11.487 ± 0.0019 Å
• c: 20.733 ± 0.002 Å
• α: 90°
• β: 104.181 ± 0.004°
• γ: 90°
• Cell volume: 2690.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No