Information card for entry 2020021

Structure parameters

• Chemical name: <i>N</i>'-[(<i>E</i>)-Benzylidene]-<i>N</i>-methyl-2-oxo-1,3-oxazolidine-4-carbohydrazide
• Formula: C12 H13 N3 O3
• Calculated formula: C12 H13 N3 O3
• SMILES: c1ccccc1/C=N/N(C)C(=O)C1COC(=O)N1
• Title of publication: Weak C—H···O and C—H···π hydrogen bonds and π‒π stacking interactions in a series of four <i>N</i>'-[(<i>E</i>)-(aryl)methylidene]-<i>N</i>-methyl-2-oxo-1,3-oxazolidine-4-carbohydrazides
• Authors of publication: Nogueira, Thais C. M.; Pinheiro, Alessandra C.; Wardell, James L.; de Souza, Marcus V. N.; Abberley, Jordan P.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• a: 7.8881 ± 0.0009 Å
• b: 14.0296 ± 0.0017 Å
• c: 20.81 ± 0.003 Å
• α: 90°
• β: 91.749 ± 0.007°
• γ: 90°
• Cell volume: 2301.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1662
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1862
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes