Information card for entry 7240542

Structure parameters

• Chemical name: (E)-2-(4-ethylphenyl)-2-(3-oxoindolin-2-ylidene)acetonitrile
• Formula: C18 H14 N2 O
• Calculated formula: C18 H14 N2 O
• SMILES: O=C1/C(=C(c2ccc(cc2)CC)/C#N)Nc2c1cccc2
• Title of publication: Unexpected cyclization of ortho-nitrochalcones into 2-alkylideneindolin-3-ones
• Authors of publication: Aksenov, Nicolai A.; Aksenov, Dmitrii A.; Arutiunov, Nikolai A.; Aksenova, Daria S.; Aksenov, Alexander V.; Rubin, Michael
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 31
• Pages of publication: 18440 - 18450
• a: 20.6798 ± 0.0002 Å
• b: 11.2177 ± 0.0001 Å
• c: 12.5805 ± 0.0001 Å
• α: 90°
• β: 102.832 ± 0.001°
• γ: 90°
• Cell volume: 2845.54 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No