Information card for entry 2012067

Structure parameters

• Chemical name: (E)-5-[Hydroxyimino(phenyl)methyl]-1-methyl-3,4-dihydro-2H-pyrrolium trifluoromethanesulfonate
• Formula: C13 H15 F3 N2 O4 S
• Calculated formula: C13 H15 F3 N2 O4 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.O/N=C(/C1=[N+](CCC1)C)c1ccccc1
• Title of publication: (<i>E</i>)-5-[Hydroxyimino(phenyl)methyl]-1-methyl-3,4-dihydro-2<i>H</i>-pyrrolium trifluoromethanesulfonate
• Authors of publication: Coustard, Jean-Marie; Le Toquin, Ronan; Leo, Roland; Paulus, Werner; Cousson, Alain
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: 815 - 816
• a: 11.7643 ± 0.0005 Å
• b: 8.2154 ± 0.0004 Å
• c: 16.5207 ± 0.0006 Å
• α: 90°
• β: 104.1 ± 0.02°
• γ: 90°
• Cell volume: 1548.59 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.0544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0257
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes