Information card for entry 2212420

Structure parameters

• Common name: oxypeucedanin hydrate
• Chemical name: 5-(2,3-Dihydroxy-3-methylbutoxy)-7H-furo[3,2-g]chromen-7-one
• Formula: C16 H16 O6
• Calculated formula: C16 H16 O6
• SMILES: O=c1ccc2c(o1)cc1c(c2OCC(C(O)(C)C)O)cco1
• Title of publication: 5-(2,3-Dihydroxy-3-methylbutoxy)-7<i>H</i>-furo[3,2-<i>g</i>]chromen-7-one
• Authors of publication: Ke-Zhong Deng; Wen-Yuan Gao; Ying Xiong; Hai-Xia Chen; Shu-Jun Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o815 - o816
• a: 9.1301 ± 0.0019 Å
• b: 10.015 ± 0.002 Å
• c: 16.003 ± 0.003 Å
• α: 90°
• β: 98.824 ± 0.004°
• γ: 90°
• Cell volume: 1446 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.086
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes