Information card for entry 2227276

Structure parameters

• Chemical name: <i>rac</i>-(3a<i>R</i>,6a<i>R</i>)-(<i>E</i>)-methyl 2-(3a-methylperhydrofuro[3,2-<i>b</i>]furan-2-ylidene)acetate
• Formula: C10 H14 O4
• Calculated formula: C10 H14 O4
• SMILES: C[C@@]12C/C(=C\C(=O)OC)O[C@H]2CCO1.C[C@]12C/C(=C\C(=O)OC)O[C@@H]2CCO1
• Title of publication: <i>rac</i>-(3a<i>R</i>,6a<i>R</i>)-(<i>E</i>)-Methyl 2-(3a-methylperhydrofuro[3,2-<i>b</i>]furan-2-ylidene)acetate
• Authors of publication: Bellovičová, Lenka; Kožíšek, Jozef; Doháňošová, Jana; Lásiková, Angelika; Gracza, Tibor
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2381
• a: 12.159 ± 0.001 Å
• b: 5.81 ± 0.0003 Å
• c: 28.509 ± 0.001 Å
• α: 90°
• β: 101.51 ± 0.01°
• γ: 90°
• Cell volume: 1973.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes