Information card for entry 2237919

Structure parameters

• Common name: (2<i>S</i>)-<i>N</i>-(Selenoacetyl)proline methyl ester
• Chemical name: Methyl (2<i>S</i>)-1-ethaneselenoylpyrrolidine-2-carboxylate
• Formula: C8 H13 N O2 Se
• Calculated formula: C8 H13 N O2 Se
• SMILES: [Se]=C(N1CCC[C@H]1C(=O)OC)C
• Title of publication: Pyramidalization of a carbonyl C atom in (2<i>S</i>)-<i>N</i>-(selenoacetyl)proline methyl ester
• Authors of publication: Guzei, Ilia A.; Choudhary, Amit; Raines, Ronald T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o805 - o806
• a: 7.05 ± 0.003 Å
• b: 7.442 ± 0.003 Å
• c: 10.334 ± 0.004 Å
• α: 85.166 ± 0.006°
• β: 86.22 ± 0.006°
• γ: 64.682 ± 0.004°
• Cell volume: 488.1 ± 0.3 ų
• Cell temperature: 105.15 K
• Ambient diffraction temperature: 105.15 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes