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Information card for entry 2241718
Preview
| Coordinates | 2241718.cif |
|---|---|
| Structure factors | 2241718.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-2-[(2-Bromopyridin-3-yl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1(2<i>H</i>)-one |
|---|---|
| Formula | C17 H14 Br N O2 |
| Calculated formula | C17 H14 Br N O2 |
| SMILES | Brc1ncccc1/C=C1\CCc2c(C1=O)ccc(OC)c2 |
| Title of publication | Crystal structure of (<i>E</i>)-2-[(2-bromopyridin-3-yl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1(2<i>H</i>)-one and 3-[(<i>E</i>)-(6-methoxy-1-oxo-1,2,3,4-tetrahydronaphthalen-2-ylidene)methyl]pyridin-2(1<i>H</i>)-one |
| Authors of publication | Zingales, Sarah K.; Moore, Morgan E.; Goetz, Andrew D.; Padgett, Clifford W. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 7 |
| Pages of publication | 955 - 958 |
| a | 8.885 ± 0.008 Å |
| b | 14.253 ± 0.013 Å |
| c | 11.583 ± 0.011 Å |
| α | 90° |
| β | 92.76 ± 0.009° |
| γ | 90° |
| Cell volume | 1465 ± 2 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| 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 | 0.0406 |
| Weighted residual factors for all reflections included in the refinement | 0.0877 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241718.cif 2241718.hkl |
| 183676 | 2016-06-18 | cif/ hkl/ Adding structures of 2241718, 2241719 via cif-deposit CGI script. |
2241718.cif 2241718.hkl |
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