Information card for entry 2217076

Structure parameters

• Chemical name: (<i>E</i>)-Benzoyl[1-(2-hydroxyethyl)imidazolidin-2-ylidene]acetonitrile
• Formula: C14 H15 N3 O2
• Calculated formula: C14 H15 N3 O2
• SMILES: OCCN1CCNC/1=C(/C#N)C(=O)c1ccccc1
• Title of publication: (<i>E</i>)-Benzoyl[1-(2-hydroxyethyl)imidazolidin-2-ylidene]acetonitrile
• Authors of publication: Lin Li; Yan-Hong Tian; Chu-Yi Yu; Li-Ben Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o62 - o62
• a: 8.3748 ± 0.0017 Å
• b: 14.633 ± 0.003 Å
• c: 10.784 ± 0.002 Å
• α: 90°
• β: 107.33 ± 0.03°
• γ: 90°
• Cell volume: 1261.6 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes