Information card for entry 2235314

Structure parameters

• Chemical name: (3<i>R</i>,4<i>S</i>)-3,4,8-Trihydroxy-1,2,3,4-tetrahydronaphthalen-1-one monohydrate
• Formula: C10 H12 O5
• Calculated formula: C10 H12 O5
• SMILES: Oc1c2c(ccc1)[C@@H](O)[C@@H](O)CC2=O.O
• Title of publication: (3<i>R</i>,4<i>S</i>)-3,4,8-Trihydroxy-1,2,3,4-tetrahydronaphthalen-1-one monohydrate from <i>Embellisia eureka</i>
• Authors of publication: Ouchbani, Tarik; Zouihri, Hafid; Essassi, El Mokhtar; Proksch, Peter; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1874
• a: 4.643 ± 0.0004 Å
• b: 14.3904 ± 0.0011 Å
• c: 14.4976 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 968.65 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0738
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes