Information card for entry 2212278

Structure parameters

• Common name: Isoderrone
• Chemical name: 5,7-dihyroxy-3-(2',2'-dimethyl-2H'-chromen-7'-yl)chroman-4-one
• Formula: C20 H16 O5
• Calculated formula: C20 H16 O5
• SMILES: Oc1cc(O)cc2occ(c(=O)c12)c1ccc2OC(C=Cc2c1)(C)C
• Title of publication: Isoderrone
• Authors of publication: Jean Jules Bankeu Kezetas; Ndjakou Lenta, Bruno; Silvere Ngouela; Tsamo, Etienne; Sewald, Norbert; Neumann, Beate; Stammler, Hans-Georg
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o523 - o525
• a: 7.9241 ± 0.0002 Å
• b: 12.4116 ± 0.0003 Å
• c: 16.4595 ± 0.0003 Å
• α: 90°
• β: 96.5733 ± 0.0013°
• γ: 90°
• Cell volume: 1608.16 ± 0.06 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.0507
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes