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Information card for entry 2238285
Preview
| Coordinates | 2238285.cif |
|---|---|
| Structure factors | 2238285.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-[(6-Chloropyridin-3-yl)methyl]-10-nitro-1,2,3,5,6,7,8,9-octahydro-5,9-methanoimidazo[1,2-<i>a</i>]azocin-5-ol |
|---|---|
| Formula | C16 H19 Cl N4 O3 |
| Calculated formula | C16 H19 Cl N4 O3 |
| SMILES | Clc1ncc(CN2C3N(CC2)[C@]2(O)C[C@H](C=3N(=O)=O)CCC2)cc1.Clc1ncc(CN2C3N(CC2)[C@@]2(O)C[C@@H](C=3N(=O)=O)CCC2)cc1 |
| Title of publication | 1-[(6-Chloropyridin-3-yl)methyl]-10-nitro-1,2,3,5,6,7,8,9-octahydro-5,9-methanoimidazo[1,2-<i>a</i>]azocin-5-ol |
| Authors of publication | Cui, Shu-Xia; Zhang, Guang-You; Tian, Zhong-Zhen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1015 |
| a | 13.3975 ± 0.0014 Å |
| b | 18.7124 ± 0.0018 Å |
| c | 6.5721 ± 0.0008 Å |
| α | 90° |
| β | 97.897 ± 0.01° |
| γ | 90° |
| Cell volume | 1632 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1241 |
| Residual factor for significantly intense reflections | 0.071 |
| Weighted residual factors for significantly intense reflections | 0.1902 |
| Weighted residual factors for all reflections included in the refinement | 0.2171 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2238285.cif 2238285.hkl |
| 181304 | 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 2/23/82. |
2238285.cif 2238285.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. |
2238285.cif 2238285.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238285.cif 2238285.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238285.cif 2238285.hkl |
| 87548 | 2013-08-27 | cif/ Adding structures of 2238285 via cif-deposit CGI script. |
2238285.cif |
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Users of the data should acknowledge the original authors of the
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