Information card for entry 2215917

Structure parameters

• Chemical name: (RS,RS)-5-[Hydroxy(4-methylphenyl)methyl]furan-2(5<i>H</i>)-one
• Formula: C12 H12 O3
• Calculated formula: C12 H12 O3
• SMILES: O=C1O[C@H](C=C1)[C@H](O)c1ccc(cc1)C.O=C1O[C@@H](C=C1)[C@@H](O)c1ccc(cc1)C
• Title of publication: (<i>RS</i>,<i>RS</i>)-5-[Hydroxy(4-methylphenyl)methyl]furan-2(5<i>H</i>)-one
• Authors of publication: Ollevier, Thierry; Bouchard, Jean-Emmanuel; Desyroy, Valerie; Tessier, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4298 - o4298
• a: 8.9068 ± 0.0006 Å
• b: 5.9555 ± 0.0004 Å
• c: 18.4541 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 978.89 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes