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Information card for entry 2012067
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| Coordinates | 2012067.cif |
|---|---|
| Structure factors | 2012067.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
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