Information card for entry 2239421

Structure parameters

• Common name: Santal monohydrate
• Chemical name: 3-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-4<i>H</i>-chromen-4-one monohydrate
• Formula: C16 H14 O7
• Calculated formula: C16 H14 O7
• SMILES: COc1cc(O)c2c(c1)occ(c2=O)c1ccc(c(c1)O)O.O
• Title of publication: Santal monohydrate, an isoflavone isolated from <i>Wyethia mollis</i>
• Authors of publication: Knight, Kyle S.; Smith, Cole T.; Waddell, Thomas G.; Noll, Bruce
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: o267
• a: 16.494 ± 0.003 Å
• b: 13.082 ± 0.003 Å
• c: 6.6008 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1424.3 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.852
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes