Information card for entry 2020023

Structure parameters

• Chemical name: (4<i>S</i>)-<i>N</i>'-[(<i>E</i>)-4-Chlorobenzylidene]-<i>N</i>-methyl-2-oxo-1,3-oxazolidine-4-carbohydrazide
• Formula: C12 H12 Cl N3 O3
• Calculated formula: C12 H12 Cl N3 O3
• SMILES: c1cc(ccc1/C=N/N(C)C(=O)[C@@H]1COC(=O)N1)Cl
• 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: 9.274 ± 0.004 Å
• b: 4.1096 ± 0.0018 Å
• c: 16.104 ± 0.007 Å
• α: 90°
• β: 97.813 ± 0.009°
• γ: 90°
• Cell volume: 608.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes