Information card for entry 1559757

Structure parameters

• Common name: Ircinianin
• Chemical name: (2<i>S</i>,3'<i>S</i>,3a'<i>R</i>,5'<i>R</i>,7a'<i>R</i>)-5'-[(<i>E</i>)-5-(Furan-3-yl)-2-methylpent-1-en-1-yl]-3-hydroxy-3',4,7'-trimethyl-1',2',3',3a',5',7a'-hexahydro-5<i>H</i>-spiro[furan-2,4'-inden]-5-one
• Formula: C25 H32 O4
• Calculated formula: C25 H32 O4
• SMILES: [C@H]1(C=C([C@@H]2CC[C@@H]([C@H]2[C@]21OC(=O)C(=C2O)C)C)C)/C=C(C)/CCCc1cocc1
• Title of publication: (2<i>S</i>,3'<i>S</i>,3a'<i>R</i>,5'<i>R</i>,7a'<i>R</i>)-5'-[(<i>E</i>)-5-(Furan-3-yl)-2-methylpent-1-en-1-yl]-3-hydroxy-3',4,7'-trimethyl-1',2',3',3a',5',7a'-hexahydro-5<i>H</i>-spiro[furan-2,4'-inden]-5-one
• Authors of publication: Majer, Thomas; Schollmeyer, Dieter; Koch, Pierre; Gross, Harald
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 12
• Pages of publication: x201578
• a: 10.8217 ± 0.0002 Å
• b: 11.1644 ± 0.0002 Å
• c: 18.2804 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2208.6 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.033
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes