Information card for entry 2236941

Structure parameters

• Chemical name: (3a<i>RS</i>,7a<i>SR</i>)-7a-Methoxy-2-oxo-2,3,3a,4,5,6,7,7a-octahydro- 1-benzofuran-4,4-dicarbonitrile
• Formula: C11 H12 N2 O3
• Calculated formula: C11 H12 N2 O3
• SMILES: O1C(=O)C[C@@H]2C(CCC[C@]12OC)(C#N)C#N.O1C(=O)C[C@H]2C(CCC[C@@]12OC)(C#N)C#N
• Title of publication: (3a<i>RS</i>,7a<i>SR</i>)-7a-Methoxy-2-oxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4,4-dicarbonitrile
• Authors of publication: González, María; Martínez, Andrea; Rivadulla, Marcos L.; Covelo, Berta
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3496
• a: 11.816 ± 0.003 Å
• b: 7.228 ± 0.002 Å
• c: 13.017 ± 0.004 Å
• α: 90°
• β: 104.25 ± 0.005°
• γ: 90°
• Cell volume: 1077.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0809
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes