Information card for entry 1546651

Structure parameters

• Chemical name: 2-(1-Hexyl-2-oxo-2,3-dihydro-1<i>H</i>-indol-3-ylidene)propanedinitrile
• Formula: C17 H17 N3 O
• Calculated formula: C17 H17 N3 O
• SMILES: O=C1N(c2ccccc2C1=C(C#N)C#N)CCCCCC
• Title of publication: 2-(1-Hexyl-2-oxo-2,3-dihydro-1<i>H</i>-indol-3-ylidene)propanedinitrile
• Authors of publication: Rayni, Ibtissam; El Bakri, Youness; Sebhaoui, Jihad; El Bourakadi, Khadija; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 5
• Pages of publication: x170706
• a: 12.035 ± 0.0005 Å
• b: 24.5052 ± 0.0009 Å
• c: 4.9909 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1471.92 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes