Information card for entry 2242782

Structure parameters

• Chemical name: 2-(1-decyl-2-oxoindolin-3-ylidene)propanedinitrile
• Formula: C21 H25 N3 O
• Calculated formula: C21 H25 N3 O
• SMILES: O=C1N(c2ccccc2C1=C(C#N)C#N)CCCCCCCCCC
• Title of publication: Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 2-(1-decyl-2-oxoindolin-3-ylidene)propanedinitrile
• Authors of publication: Rayni, Ibtissam; El Bakri, Youness; Lai, Chin-Hung; El Ghayati, L'houssaine; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 1
• Pages of publication: 21 - 25
• a: 44.4837 ± 0.0012 Å
• b: 4.7293 ± 0.0001 Å
• c: 18.3432 ± 0.0005 Å
• α: 90°
• β: 106.965 ± 0.002°
• γ: 90°
• Cell volume: 3691.05 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0714
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes