Information card for entry 2240272

Structure parameters

• Chemical name: 4-Nitromethyl-1-[(<i>S</i>)-1-phenylethyl]-6-sulfanylidenepiperidine-2-carboxylate
• Formula: C17 H22 N2 O4 S
• Calculated formula: C17 H22 N2 O4 S
• SMILES: S=C1N([C@H](C[C@H](CN(=O)=O)C1)C(=O)OCC)[C@H](c1ccccc1)C
• Title of publication: Crystal structure of (2<i>S</i>,4<i>R</i>)-ethyl 4-nitromethyl-1-[(<i>S</i>)-1-phenylethyl]-6-sulfanylidenepiperidine-2-carboxylate
• Authors of publication: Zárate, Araceli; Aparicio, David; Palillero, Angel; Mendoza, Angel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: o41 - o42
• a: 5.7999 ± 0.0002 Å
• b: 10.0103 ± 0.0006 Å
• c: 30.405 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1765.28 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes