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Information card for entry 2225443
Preview
| Coordinates | 2225443.cif |
|---|---|
| Structure factors | 2225443.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Bromoethyl 2-chloro-6-methylquinoline-3-carboxylate |
|---|---|
| Formula | C13 H11 Br Cl N O2 |
| Calculated formula | C13 H11 Br Cl N O2 |
| SMILES | Cc1cc2cc(C(=O)OCCBr)c(nc2cc1)Cl |
| Title of publication | 2-Bromoethyl 2-chloro-6-methylquinoline-3-carboxylate |
| Authors of publication | Benzerka, Saida; Bouraiou, Abdelmalek; Bouacida, Sofiane; Roisnel, Thierry; Belfaitah, Ali |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | o1006 |
| a | 6.174 ± 0.0004 Å |
| b | 29.0515 ± 0.0014 Å |
| c | 7.2875 ± 0.0004 Å |
| α | 90° |
| β | 99.167 ± 0.003° |
| γ | 90° |
| Cell volume | 1290.42 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0483 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0872 |
| Weighted residual factors for all reflections included in the refinement | 0.0919 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2225443.cif 2225443.hkl |
| 181175 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/54. |
2225443.cif 2225443.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2225443.cif 2225443.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225443.cif 2225443.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2225443.cif 2225443.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225443.cif 2225443.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2225443.cif 2225443.hkl |
| 1144 | 2010-05-03 | cif/2/ Adding CIFs from Acta-Cryst-E-2010_04/ deposition. |
2225443.cif |
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Users of the data should acknowledge the original authors of the
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