Information card for entry 2239843

Structure parameters

• Chemical name: Ethyl 3-anilino-2-{[bis(methylsulfanyl)methylidene]amino}-3-oxopropanoate
• Formula: C14 H18 N2 O3 S2
• Calculated formula: C14 H18 N2 O3 S2
• SMILES: c1(ccccc1)NC(=O)C(C(=O)OCC)/N=C(\SC)SC
• Title of publication: Crystal structure of ethyl 3-anilino-2-{[bis(methylsulfanyl)methylidene]amino}-3-oxopropanoate
• Authors of publication: López-Rodríguez, A. Kémish; Lira-Rocha, Alfonso; Flores-Alamo, Marcos
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o930 - o931
• a: 8.5298 ± 0.0011 Å
• b: 9.1422 ± 0.0016 Å
• c: 11.0268 ± 0.0013 Å
• α: 101.377 ± 0.012°
• β: 102.102 ± 0.01°
• γ: 104.457 ± 0.013°
• Cell volume: 785.3 ± 0.2 ų
• Cell temperature: 145 ± 2 K
• Ambient diffraction temperature: 145 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes