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Information card for entry 2233907
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| Coordinates | 2233907.cif |
|---|---|
| Structure factors | 2233907.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6-[(2-Chloropyridin-5-ylmethyl)(ethyl)azanyl]-4-(2-fluorophenyl)- 1-methyl-5-nitro-1,2,3,4-tetrahydropyridin-2-one |
|---|---|
| Formula | C20 H20 Cl F N4 O3 |
| Calculated formula | C20 H20 Cl F N4 O3 |
| SMILES | Clc1ncc(cc1)CN(CC)C1N(C(=O)CC(C=1N(=O)=O)c1c(F)cccc1)C |
| Title of publication | 6-[(2-Chloropyridin-5-ylmethyl)(ethyl)azanyl]-4-(2-fluorophenyl)-1-methyl-5-nitro-1,2,3,4-tetrahydropyridin-2-one |
| Authors of publication | Sun, Chuan-Wen; Wang, Jing; Wu, Ying |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o753 |
| a | 6.75 ± 0.002 Å |
| b | 8.262 ± 0.003 Å |
| c | 17.853 ± 0.006 Å |
| α | 94.981 ± 0.006° |
| β | 91.302 ± 0.007° |
| γ | 100.593 ± 0.007° |
| Cell volume | 974.2 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1279 |
| Residual factor for significantly intense reflections | 0.0696 |
| Weighted residual factors for significantly intense reflections | 0.1273 |
| Weighted residual factors for all reflections included in the refinement | 0.1514 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.961 |
| 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. |
2233907.cif 2233907.hkl |
| 181261 | 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 2/23/39. |
2233907.cif 2233907.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. |
2233907.cif 2233907.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233907.cif 2233907.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. | 2233907.cif 2233907.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233907.cif 2233907.hkl |
| 51159 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233907 via cif-deposit CGI script. |
2233907.cif |
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Users of the data should acknowledge the original authors of the
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