Information card for entry 2213236

Structure parameters

• Common name: Ethyl 3-(1-Phenylethylamino)dithiocrotonate
• Chemical name: (<i>Z</i>)-Ethyl 2-cyano-3-(1-phenylethylamino)but-2-enedithioate
• Formula: C15 H18 N2 S2
• Calculated formula: C15 H18 N2 S2
• SMILES: S=C(SCC)/C(=C(\NC(C)c1ccccc1)C)C#N
• Title of publication: (<i>Z</i>)-Ethyl 2-cyano-3-(1-phenylethylamino)but-2-enedithioate
• Authors of publication: Toumi, Meriem; Ben Amor, Fatma; Raouafi, Nour Eddine; Bordeau, Michel; Driss, Ahmed; Boujlel, Khaled
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2735 - o2735
• a: 8.997 ± 0.003 Å
• b: 10.645 ± 0.003 Å
• c: 16.293 ± 0.003 Å
• α: 90°
• β: 95.97 ± 0.02°
• γ: 90°
• Cell volume: 1552 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes