Information card for entry 2234054

Structure parameters

• Chemical name: 2-(4-Methoxyphenyl)-4-oxo-4-phenylbutanenitrile
• Formula: C17 H15 N O2
• Calculated formula: C17 H15 N O2
• SMILES: O=C(c1ccccc1)CC(C#N)c1ccc(OC)cc1
• Title of publication: 2-(4-Methoxyphenyl)-4-oxo-4-phenylbutanenitrile
• Authors of publication: Abdel-Aziz, Alaa A.-M.; El-Azab, Adel S.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o737
• a: 9.573 ± 0.0002 Å
• b: 8.7748 ± 0.0002 Å
• c: 32.062 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2693.25 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes