Information card for entry 2020024

Structure parameters

• Chemical name: (4<i>S</i>)-<i>N</i>'-[(<i>E</i>)-2,6-Dichlorobenzylidene]-<i>N</i>,3-dimethyl-2-oxo-1,3-oxazolidine-4-carbohydrazide
• Formula: C13 H13 Cl2 N3 O3
• Calculated formula: C13 H13 Cl2 N3 O3
• SMILES: c1(cccc(c1/C=N/N(C)C(=O)[C@@H]1COC(=O)N1C)Cl)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: 19.7273 ± 0.0013 Å
• b: 7.6749 ± 0.0003 Å
• c: 9.3882 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1421.42 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes