Information card for entry 7151972

Structure parameters

• Common name: Butenolides
• Formula: C7 H8 O4
• Calculated formula: C7 H8 O4
• SMILES: O1C(=O)C(=CC1C)CC(=O)O
• Title of publication: Regio- and stereoselective selenium dioxide allylic oxidation of (E)-dialkyl alkylidenesuccinates to (Z)-allylic alcohols: Synthesis of natural and unnatural butenolides.
• Authors of publication: Patel, Ramesh M.; Puranik, Vedavati G.; Argade, Narshinha P.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 18
• Pages of publication: 6312 - 6322
• a: 5.0397 ± 0.0003 Å
• b: 14.3513 ± 0.001 Å
• c: 10.316 ± 0.0007 Å
• α: 90°
• β: 98.118 ± 0.001°
• γ: 90°
• Cell volume: 738.64 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0678
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1684
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No