Information card for entry 2240047

Structure parameters

• Chemical name: (5<i>R</i>)-5-[(1<i>S</i>)-1,2-dihydroxyethyl]-4-methoxy-3-phenyl-2,5-dihydrofuran-2-one
• Formula: C13 H14 O5
• Calculated formula: C13 H14 O5
• SMILES: O=C1O[C@@H](C(=C1c1ccccc1)OC)[C@@H](O)CO
• Title of publication: Crystal structure of (5<i>R</i>)-5-[(1<i>S</i>)-1,2-dihydroxyethyl]-4-methoxy-3-phenyl-2,5-dihydrofuran-2-one
• Authors of publication: Kote, Santosh R.; Thopate, Shankar R.; Gupta, Sushil K.; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: o1141 - o1142
• a: 7.511 ± 0.0005 Å
• b: 4.9298 ± 0.0003 Å
• c: 16.6625 ± 0.0016 Å
• α: 90°
• β: 93.268 ± 0.006°
• γ: 90°
• Cell volume: 615.97 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1409
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes