Information card for entry 2018557

Structure parameters

• Common name: CinerinC
• Chemical name: (7<i>S</i>,8<i>R</i>,3'<i>R</i>,4'<i>S</i>,5'<i>R</i>)-Δ^8'^-4'-hydroxy- 5,5',3'-trimethoxy-3,4-methylenedioxy-2',3',4',5'-tetrahydro-2'-oxo- 7.3',8.5'-neolignan monohydrate
• Formula: C22 H28 O8
• Calculated formula: C22 H26 O7
• Title of publication: Cinerin C: a macrophyllin-type bicyclo[3.2.1]octane neolignan from <i>Pleurothyrium cinereum</i> (Lauraceae)
• Authors of publication: Coy-Barrera, Ericsson D.; Cuca-Suárez, Luis E.; Sefkow, Michael; Schilde, Uwe
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o320 - o322
• a: 18.2223 ± 0.0012 Å
• b: 18.2223 ± 0.0012 Å
• c: 11.2387 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3231.9 ± 0.3 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 3
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes