Information card for entry 7228732

Structure parameters

• Formula: C12 H12 O5 S
• Calculated formula: C12 H12 O5 S
• SMILES: CCOC(=O)[C@@]([C@H]1C=CC(=O)O1)(c1cccs1)O.CCOC(=O)[C@]([C@@H]1C=CC(=O)O1)(c1cccs1)O
• 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: 11.426 ± 0.0008 Å
• b: 8.008 ± 0.0007 Å
• c: 13.885 ± 0.0013 Å
• α: 90°
• β: 103.063 ± 0.006°
• γ: 90°
• Cell volume: 1237.59 ± 0.18 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No