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Information card for entry 7155013
Preview
| Coordinates | 7155013.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H5 Cl N2 O2 |
|---|---|
| Calculated formula | C9 H5 Cl N2 O2 |
| SMILES | c1nc2COc3c(c2o1)cc(cn3)Cl |
| Title of publication | Synthesis and orthogonal functionalization of oxazolo[5',4':4,5]pyrano[2,3-b]pyridine by intra- and intermolecular Pd-catalyzed direct C-H bond heteroarylation. |
| Authors of publication | Théveau, Laure; Schneider, Cédric; Querolle, Olivier; Meerpoel, Lieven; Levacher, Vincent; Hoarau, Christophe |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 13 |
| Pages of publication | 3459 - 3468 |
| a | 6.6155 ± 0.0011 Å |
| b | 7.022 ± 0.0012 Å |
| c | 9.6435 ± 0.0017 Å |
| α | 82.132 ± 0.003° |
| β | 76.879 ± 0.003° |
| γ | 71.863 ± 0.003° |
| Cell volume | 413.54 ± 0.12 Å3 |
| Cell temperature | 293 ± 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 | 0.059 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.1415 |
| Weighted residual factors for all reflections included in the refinement | 0.1483 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| 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 |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7155013.cif |
| 181777 | 2016-04-05 | cif/ Updating files of 7155012, 7155013 Original log message: Adding full bibliography for 7155012--7155013.cif. |
7155013.cif |
| 177627 | 2016-03-05 | cif/ Adding structures of 7155012, 7155013 via cif-deposit CGI script. |
7155013.cif |
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Users of the data should acknowledge the original authors of the
structural data.