Information card for entry 2019243

Structure parameters

• Common name: glabridin
• Chemical name: 4-[(3<i>R</i>)-8,8-Dimethyl-3,4-dihydro-2<i>H</i>-pyrano[2,3-<i>f</i>]chromen-3-yl]benzene-1,3-diol
• Formula: C20 H20 O4
• Calculated formula: C20 H20 O4
• SMILES: Oc1ccc(c(c1)O)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C
• Title of publication: Absolute configuration of naturally occurring glabridin
• Authors of publication: Simmler, Charlotte; Fronczek, Frank R.; Pauli, Guido F.; Santarsiero, Bernard D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: 1212 - 1216
• a: 6.3744 ± 0.001 Å
• b: 11.961 ± 0.002 Å
• c: 21.041 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1604.3 ± 0.4 ų
• Cell temperature: 92 ± 2 K
• Ambient diffraction temperature: 92 ± 2 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: 0.0282
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No