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Information card for entry 2236911
Preview
| Coordinates | 2236911.cif |
|---|---|
| Structure factors | 2236911.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 4-(5-bromo-1<i>H</i>-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8- hexahydroquinoline-3-carboxylate |
|---|---|
| Formula | C23 H25 Br N2 O3 |
| Calculated formula | C23 H25 Br N2 O3 |
| SMILES | Brc1cc2c(C3C4=C(NC(=C3C(=O)OCC)C)CCC(C4=O)(C)C)c[nH]c2cc1 |
| Title of publication | Ethyl 4-(5-bromo-1<i>H</i>-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate |
| Authors of publication | Gündüz, Miyase Gözde; Butcher, Ray J.; Öztürk Yildirim, Sema; El-Khouly, Ahmed; Şafak, Cihat; Şimşek, Rahime |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3404 - o3405 |
| a | 14.0044 ± 0.0006 Å |
| b | 16.8802 ± 0.0005 Å |
| c | 18.8341 ± 0.0007 Å |
| α | 90° |
| β | 105.582 ± 0.004° |
| γ | 90° |
| Cell volume | 4288.7 ± 0.3 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 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 all reflections | 0.0681 |
| Residual factor for significantly intense reflections | 0.058 |
| Weighted residual factors for significantly intense reflections | 0.1495 |
| Weighted residual factors for all reflections included in the refinement | 0.159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236911.cif 2236911.hkl |
| 181291 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/69. |
2236911.cif 2236911.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236911.cif 2236911.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236911.cif 2236911.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. | 2236911.cif 2236911.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236911.cif 2236911.hkl |
| 71174 | 2013-01-18 | cif/ Adding structures of 2236911 via cif-deposit CGI script. |
2236911.cif |
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Users of the data should acknowledge the original authors of the
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