Information card for entry 2018741

Structure parameters

• Common name: asarinin
• Chemical name: (1<i>RS</i>,3a<i>RS</i>,4<i>SS</i>,6a<i>RS</i>)-1,4-bis(benzo[<i>d</i>][1,3]dioxol-5-yl)hexahydrofuro[3,4-<i>c</i>]furan
• Formula: C20 H18 O6
• Calculated formula: C20 H18 O6
• SMILES: O1[C@@H]([C@H]2[C@@H](C1)[C@@H](OC2)c1cc2c(cc1)OCO2)c1cc2c(cc1)OCO2.O1[C@H]([C@@H]2[C@H](C1)[C@H](OC2)c1cc2c(cc1)OCO2)c1cc2c(cc1)OCO2
• Title of publication: (±)-Asarinin
• Authors of publication: Negi, Devendra Singh; Negi, Nisha; Kumar, Ashok; Matsunami, Katsuyoshi; Schulz, Stefan; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: 87 - 89
• a: 6.5002 ± 0.0004 Å
• b: 10.8931 ± 0.0007 Å
• c: 11.8005 ± 0.0008 Å
• α: 103.793 ± 0.006°
• β: 102.111 ± 0.006°
• γ: 95.836 ± 0.006°
• Cell volume: 783.22 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes