Information card for entry 2209090

Structure parameters

• Common name: malabaricone-D
• Chemical name: 1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)nonan-1-one monohydrate
• Formula: C21 H28 O6
• Calculated formula: C21 H28 O6
• SMILES: Oc1cccc(O)c1C(=O)CCCCCCCCc1cc(O)c(O)cc1.O
• Title of publication: Malabaricone C monohydrate
• Authors of publication: Bauri, A. K.; Nayak, S. K.; Foro, Sabine; Lindner, Hans-Jörg
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2202 - o2203
• a: 5.4549 ± 0.0006 Å
• b: 9.176 ± 0.001 Å
• c: 40.718 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2038.1 ± 0.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 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: 0.051
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes