Information card for entry 2231304

Structure parameters

• Common name: Pruniflorone M monohydrate
• Chemical name: (2<i>R</i>)-5,10-Dihydroxy-2-hydroxymethyl-1,1-dimethyl-1<i>H</i>- furo[2,3-<i>c</i>]xanthen-6-one monohydrate
• Formula: C18 H18 O7
• Calculated formula: C18 H18 O7
• SMILES: O1c2c3c(O[C@H](C3(C)C)CO)cc(O)c2C(=O)c2cccc(O)c12.O
• Title of publication: Redetermination and absolute configuration of pruniflorone M monohydrate
• Authors of publication: Fun, Hoong-Kun; Chantrapromma, Suchada; Boonnak, Nawong; Karalai, Chatchanok; Chantrapromma, Kan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1916 - o1917
• a: 9.8887 ± 0.0003 Å
• b: 15.6028 ± 0.0004 Å
• c: 20.4857 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3160.77 ± 0.15 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: 0.0446
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes