Information card for entry 2223146

Structure parameters

• Chemical name: 2-(2-Hydroxyethyl)-3-[(2-hydroxyethyl)imino]isoindolin-1-one
• Formula: C12 H14 N2 O3
• Calculated formula: C12 H14 N2 O3
• SMILES: OCC/N=C1/N(CCO)C(=O)c2c1cccc2
• Title of publication: 2-(2-Hydroxyethyl)-3-[(2-hydroxyethyl)imino]isoindolin-1-one
• Authors of publication: Urban, Jiří; Ludvík, Jiří; Fábry, Jan; Dušek, Michal; Fejfarová, Karla
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2092 - o2093
• a: 19.04539 ± 0.00011 Å
• b: 7.14668 ± 0.00005 Å
• c: 15.71068 ± 0.00009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2138.4 ± 0.02 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 3.44
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes