Information card for entry 4033960

Structure parameters

• Chemical name: 2-(1-methyl-3-oxo-2-phenylindolin-2-yl)-2-phenylacetonitrile
• Formula: C23 H18 N2 O
• Calculated formula: C23 H18 N2 O
• SMILES: O=C1[C@](N(c2c1cccc2)C)([C@H](c1ccccc1)C#N)c1ccccc1.O=C1[C@@](N(c2c1cccc2)C)([C@@H](c1ccccc1)C#N)c1ccccc1
• 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: 9.3188 ± 0.0003 Å
• b: 7.4995 ± 0.0002 Å
• c: 25.0534 ± 0.0006 Å
• α: 90°
• β: 99.986 ± 0.003°
• γ: 90°
• Cell volume: 1724.36 ± 0.08 ų
• Cell temperature: 150.1 ± 0.3 K
• Ambient diffraction temperature: 150.1 ± 0.3 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No