Information card for entry 2218501

Structure parameters

• Chemical name: Diisopropyl{2-[2-(2-oxopyrrolidin-1-yl)acetamido]ethyl}ammonium hydrogen sulfate
• Formula: C14 H29 N3 O6 S
• Calculated formula: C14 H29 N3 O6 S
• SMILES: S(=O)(=O)([O-])O.N1(C(=O)CCC1)CC(=O)NCC[NH+](C(C)C)C(C)C
• Title of publication: Diisopropyl{2-[2-(2-oxopyrrolidin-1-yl)acetamido]ethyl}ammonium hydrogen sulfate
• Authors of publication: Bambagiotti-Alberti, Massimo; Bartolucci, Gianluca; Bruni, Bruno; Coran, Silvia A.; Di Vaira, Massimo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1160
• a: 6.7834 ± 0.0003 Å
• b: 11.1755 ± 0.0004 Å
• c: 12.9012 ± 0.0006 Å
• α: 72.165 ± 0.004°
• β: 89.394 ± 0.004°
• γ: 89.509 ± 0.003°
• Cell volume: 930.95 ± 0.07 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0472
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes