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Information card for entry 2236908
Preview
| Coordinates | 2236908.cif |
|---|---|
| Structure factors | 2236908.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 9-(5-Bromo-1<i>H</i>-indol-3-yl)-1,2,3,4,5,6,7,8,9,10- decahydroacridine-1,8-dione dimethyl sulfoxide monosolvate |
|---|---|
| Formula | C23 H25 Br N2 O3 S |
| Calculated formula | C23 H25 Br N2 O3 S |
| Title of publication | 9-(5-Bromo-1<i>H</i>-indol-3-yl)-1,2,3,4,5,6,7,8,9,10-decahydroacridine-1,8-dione dimethyl sulfoxide monosolvate |
| Authors of publication | El-Khouly, Ahmed; Öztürk Yildirim, Sema; Butcher, Ray J.; Şimsek, Rahime; Şafak, Cihat |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3337 |
| a | 9.1544 ± 0.0004 Å |
| b | 18.9619 ± 0.0008 Å |
| c | 12.979 ± 0.0005 Å |
| α | 90° |
| β | 105.623 ± 0.004° |
| γ | 90° |
| Cell volume | 2169.72 ± 0.16 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.054 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1349 |
| Weighted residual factors for all reflections included in the refinement | 0.1371 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2236908.cif 2236908.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. |
2236908.cif 2236908.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. |
2236908.cif 2236908.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236908.cif 2236908.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. | 2236908.cif 2236908.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. |
2236908.cif 2236908.hkl |
| 71171 | 2013-01-18 | cif/ Adding structures of 2236908 via cif-deposit CGI script. |
2236908.cif |
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Users of the data should acknowledge the original authors of the
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