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Information card for entry 7151471
Preview
| Coordinates | 7151471.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C11 H13 Cl N2 O |
|---|---|
| Calculated formula | C11 H13 Cl N2 O |
| SMILES | c1(c(c(n(C)[nH+]1)O)C)c1ccccc1.[Cl-] |
| Title of publication | N-Aminopyrroledione?hydrazonoketene?pyrazolium oxide?pyrazolone rearrangements and pyrazolone tautomerismElectronic supplementary information (ESI) available: calculated and observed IR spectra of 8a and X-ray structure, packing diagram, bond lengths and angles for compound 14. See http://www.rsc.org/suppdata/ob/b3/b304070d |
| Authors of publication | Ebner, Sieglinde; Wallfisch, Bianca; Andraos, John; Aitbaev, Ilyas; Kiselewsky, Michael; Bernhardt, Paul V.; Kollenz, Gert; Wentrup, Curt |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2003 |
| Journal volume | 1 |
| Journal issue | 14 |
| Pages of publication | 2550 |
| a | 7.348 ± 0.002 Å |
| b | 8.642 ± 0.002 Å |
| c | 9.832 ± 0.003 Å |
| α | 103.7 ± 0.02° |
| β | 109.61 ± 0.02° |
| γ | 97.53 ± 0.02° |
| Cell volume | 556.1 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1272 |
| Residual factor for significantly intense reflections | 0.0692 |
| Weighted residual factors for significantly intense reflections | 0.1896 |
| Weighted residual factors for all reflections included in the refinement | 0.2244 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213973 (current) | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7151471.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151471.cif |
| 180300 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/14. |
7151471.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151471.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151471.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7151471.cif |
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