Information card for entry 4033959

Structure parameters

• Chemical name: 2-(3-oxo-2-phenylindolin-2-yl)-2-phenylacetonitrile
• Formula: C22 H16 N2 O
• Calculated formula: C22 H16 N2 O
• SMILES: O=C1c2c(N[C@]1([C@@H](c1ccccc1)C#N)c1ccccc1)cccc2.O=C1c2c(N[C@@]1([C@H](c1ccccc1)C#N)c1ccccc1)cccc2
• Title of publication: Preparation of Stereodefined 2-(3-Oxoindolin-2-yl)-2-Arylacetonitriles via One-Pot Reaction of Indoles with Nitroalkenes.
• Authors of publication: Aksenov, Alexander V.; Aksenov, Dmitrii A.; Aksenov, Nicolai A.; Aleksandrova, Elena V.; Rubin, Michael
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 19
• Pages of publication: 12420 - 12429
• a: 8.8092 ± 0.0003 Å
• b: 11.4234 ± 0.0004 Å
• c: 17.0959 ± 0.0005 Å
• α: 90°
• β: 101.841 ± 0.003°
• γ: 90°
• Cell volume: 1683.77 ± 0.1 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No