Information card for entry 7118945

Structure parameters

• Chemical name: (1S,5R,6R,8S)-2-imino-8-phenyl-6-vinyl-3-oxabicyclo[3.2.1]octane-1-carbonitrile
• Formula: C16 H16 N2 O
• Calculated formula: C16 H16 N2 O
• SMILES: O1C[C@H]2[C@H]([C@](C[C@@H]2C=C)(C1=N)C#N)c1ccccc1
• Title of publication: Asymmetric preparation of polysubstituted cyclopentanes by synergistic Pd(0)/amine catalyzed formal [3+2] cycloadditions of vinyl cyclopropanes with enals.
• Authors of publication: Laugeois, Maxime; Ponra, Sudipta; Ratovelomanana-Vidal, Virginie; Michelet, Véronique; Vitale, Maxime R.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 30
• Pages of publication: 5332 - 5335
• a: 6.9841 ± 0.0007 Å
• b: 12.5978 ± 0.0013 Å
• c: 15.735 ± 0.0016 Å
• α: 90°
• β: 97.885 ± 0.006°
• γ: 90°
• Cell volume: 1371.3 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.2313
• Weighted residual factors for all reflections included in the refinement: 0.2498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No