Information card for entry 7118943

Structure parameters

• Formula: C16 H14 N2 O
• Calculated formula: C16 H14 N2 O
• SMILES: N#CC1([C@@H]([C@H]([C@H](C1)C=C)C=O)c1ccccc1)C#N
• 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: 6.4272 ± 0.0001 Å
• b: 11.7684 ± 0.0002 Å
• c: 18.3674 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1389.27 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0289
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No