Information card for entry 2015544

Structure parameters

• Chemical name: 2-Anilinomethylene-3-oxobutanenitrile
• Formula: C11 H10 N2 O
• Calculated formula: C11 H10 N2 O
• SMILES: O=C(C(C#N)=CNc1ccccc1)C
• Title of publication: 2-Anilinomethylene-3-oxobutanenitrile: an X-ray and density functional theory study
• Authors of publication: Vratislav Langer; Eva Scholtzová; Pavel Mach; Tomáš Solčan; Ľubomír Smrčok
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o544 - o546
• a: 13.3968 ± 0.0005 Å
• b: 5.0656 ± 0.0002 Å
• c: 14.3402 ± 0.0005 Å
• α: 90°
• β: 108.027 ± 0.001°
• γ: 90°
• Cell volume: 925.39 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0901
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes