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Information card for entry 4027655
Preview
| Coordinates | 4027655.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C19 H16 N2 O2 |
|---|---|
| Calculated formula | C19 H16 N2 O2 |
| SMILES | c1(ccccc1)c1cc(c(c2ccccc2)nn1)C(=O)OCC |
| Title of publication | Unexpected C-C Bond Cleavage: A Route to 3,6-Diarylpyridazines and 6-Arylpyridazin-3-ones from 1,3-Dicarbonyl Compounds and Methyl Ketones |
| Authors of publication | Qinghe Gao; Yanping Zhu; Mi Lian; Meicai Liu; Jingjing Yuan; Guodong Yin; Anxin Wu |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 9865 - 9870 |
| a | 9.1808 ± 0.0018 Å |
| b | 9.5375 ± 0.0019 Å |
| c | 9.6144 ± 0.0019 Å |
| α | 92.649 ± 0.003° |
| β | 99.211 ± 0.003° |
| γ | 105.921 ± 0.003° |
| Cell volume | 795.5 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0653 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.1774 |
| Weighted residual factors for all reflections included in the refinement | 0.1924 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4027655.cif |
| 178455 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/76. |
4027655.cif |
| 81740 | 2013-04-16 | cif/ Adding structures of 4027655 via cif-deposit CGI script. |
4027655.cif |
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Users of the data should acknowledge the original authors of the
structural data.