Information card for entry 2312470

Structure parameters

• Common name: Berkecoumarin
• Chemical name: (<i>S</i>)-8-Hydroxy-3-(2-hydroxypropyl)-6-methoxy-2<i>H</i>-chromen-2-one
• Formula: C13 H14 O5
• Calculated formula: C13 H14 O5
• SMILES: O=c1oc2c(cc1C[C@@H](O)C)cc(OC)cc2O
• Title of publication: Absolute structure determination of Berkecoumarin by X-ray and electron diffraction.
• Authors of publication: Decato, Daniel; Palatinus, Lukáš; Stierle, Andrea; Stierle, Donald
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 5
• a: 4.9524 ± 0.0002 Å
• b: 11.0302 ± 0.0004 Å
• c: 20.9007 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1141.72 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No