Information card for entry 2311247

Structure parameters

• Chemical name: (<i>E</i>)-4-{[(Morpholin-4-yl)imino]methyl}benzonitrile
• Formula: C12 H13 N3 O
• Calculated formula: C12 H13 N3 O
• SMILES: O1CCN(/N=C/c2ccc(cc2)C#N)CC1
• Title of publication: (E)-4-{[(Morpholin-4-yl)imino]-meth-yl}benzo-nitrile.
• Authors of publication: Atioğlu, Zeliha; Akkurt, Mehmet; Jarrahpour, Aliasghar; Heiran, Roghayeh; Ozdemir, Namık
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2014
• Journal volume: 70
• Journal issue: Pt 7
• Pages of publication: o799
• a: 4.1054 ± 0.0003 Å
• b: 12.0509 ± 0.0008 Å
• c: 22.9972 ± 0.0019 Å
• α: 90°
• β: 91.087 ± 0.006°
• γ: 90°
• Cell volume: 1137.55 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1852
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No