Information card for entry 1518013

Structure parameters

• Formula: C28 H25 N3 O3 S
• Calculated formula: C26 H19 N3 O2 S
• SMILES: S1C[C@@H](C(=C(C#N)C#N)c2c1cccc2)[C@H](CC(=O)c1n(=O)cccc1)c1ccccc1
• Title of publication: Asymmetric direct vinylogous Michael addition to 2-enoylpyridine N-oxides catalyzed by bifunctional thio-urea.
• Authors of publication: Rout, Subhrajit; Ray, Sumit K.; Unhale, Rajshekhar A.; Singh, Vinod K.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 5568 - 5571
• a: 5.844 ± 0.005 Å
• b: 24.19 ± 0.005 Å
• c: 17.139 ± 0.005 Å
• α: 90 ± 0.005°
• β: 98.979 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2393 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1002
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1871
• Weighted residual factors for all reflections included in the refinement: 0.2208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No