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Information card for entry 7150875
Preview
| Coordinates | 7150875.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C9 H6 N2 O5 |
|---|---|
| Calculated formula | C9 H6 N2 O5 |
| SMILES | O=C1c2[nH]c(cc2C(=O)NC1=O)C(=O)OC |
| Title of publication | Solvent-dependent oxidations of 5- and 6-azaindoles to trioxopyrrolopyridines and functionalised azaindoles |
| Authors of publication | Mahiout, Zahia; Lomberget, Thierry; Goncalves, Sylvie; Barret, Roland |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2008 |
| Journal volume | 6 |
| Journal issue | 8 |
| Pages of publication | 1364 - 1376 |
| a | 5.35 Å |
| b | 8.79 Å |
| c | 10.58 Å |
| α | 111.47° |
| β | 94.77° |
| γ | 94.31° |
| Cell volume | 458.412 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1193 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for all reflections | 0.115 |
| Weighted residual factors for significantly intense reflections | 0.0567 |
| Weighted residual factors for all reflections included in the refinement | 0.0567 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0578 |
| 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 |
|---|---|---|---|
| 202017 (current) | 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. |
7150875.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7150875.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150875.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150875.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7150875.cif |
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Users of the data should acknowledge the original authors of the
structural data.