Information card for entry 1518012

Structure parameters

• Formula: C26 H21 N3 O2
• Calculated formula: C26 H21 N3 O2
• SMILES: O1c2ccccc2[C@]23[C@H](C1)[C@H](C[C@]2(OC(=C3C#N)N)c1ccccn1)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: 9.135 ± 0.005 Å
• b: 11.634 ± 0.005 Å
• c: 20.55 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2184 ± 1.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0656
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No