Information card for entry 7115390

Structure parameters

• Formula: C19 H14 N2 O3
• Calculated formula: C19 H14 N2 O3
• SMILES: N1(C(=O)/C(=C(C#N)\C(=O)c2ccccc2)c2c1cccc2)COC
• Title of publication: Phosphine-catalyzed asymmetric [4+1] annulation of activated alpha,beta-unsaturated ketones with Morita-Baylis-Hillman carbonates: enantioselective synthesis of spirooxindoles containing two adjacent quaternary stereocenters
• Authors of publication: Fang-Le Hu; Yin Wei; Min Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 8912
• a: 16.678 ± 0.002 Å
• b: 25.506 ± 0.002 Å
• c: 7.5764 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3222.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No