Information card for entry 2217062

Structure parameters

• Chemical name: 7-(Hydroxymethyl)-2-(1-hydroxy-1-methylethyl)-4-methoxy-2,3-dihydro-5H- furo[3,2-g]chromen-5-one methanol hemisolvate
• Formula: C16.5 H20 O6.5
• Calculated formula: C16.5 H20 O6.5
• SMILES: OC([C@@H]1Oc2c(C1)c(OC)c1c(=O)cc(oc1c2)CO)(C)C.OC
• Title of publication: 7-(Hydroxymethyl)-2-(1-hydroxy-1-methylethyl)-4-methoxy-2,3-dihydro-5<i>H</i>-furo[3,2-<i>g</i>]chromen-5-one methanol hemisolvate
• Authors of publication: Ru Li; Pu Liu; Yu-Mei Gao; Lin-Lin Qin; Hua-Ning Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o202 - o202
• a: 9.4092 ± 0.0014 Å
• b: 13.4176 ± 0.0019 Å
• c: 12.6903 ± 0.0018 Å
• α: 90°
• β: 91.6 ± 0.002°
• γ: 90°
• Cell volume: 1601.5 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes