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Information card for entry 2226364
Preview
| Coordinates | 2226364.cif |
|---|---|
| Structure factors | 2226364.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 5-cyano-8-nitro-2,3,4,4a,5,6-hexahydro- 1<i>H-</i>pyrido[1,2-<i>a</i>]quinoline-5-carboxylate |
|---|---|
| Formula | C17 H19 N3 O4 |
| Calculated formula | C17 H19 N3 O4 |
| SMILES | c12N3[C@@H]([C@](Cc2cc(cc1)N(=O)=O)(C#N)C(=O)OCC)CCCC3.c12N3[C@H]([C@@](Cc2cc(cc1)N(=O)=O)(C#N)C(=O)OCC)CCCC3 |
| Title of publication | Ethyl 5-cyano-8-nitro-2,3,4,4a,5,6-hexahydro-1<i>H</i>-pyrido[1,2-<i>a</i>]quinoline-5-carboxylate |
| Authors of publication | Yapo, Yapi Marcellin; Konan, Kouakou Michel; Adjou, Ané; Timotou, Adéyolé; Tenon, Jules A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | o1735 |
| a | 8.8257 ± 0.0004 Å |
| b | 9.2256 ± 0.0005 Å |
| c | 10.5011 ± 0.0006 Å |
| α | 88.246 ± 0.004° |
| β | 75.089 ± 0.002° |
| γ | 83.289 ± 0.003° |
| Cell volume | 820.57 ± 0.08 Å3 |
| Cell temperature | 223 K |
| Ambient diffraction temperature | 223 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0934 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for all reflections | 0.1236 |
| Weighted residual factors for significantly intense reflections | 0.1044 |
| Weighted residual factors for all reflections included in the refinement | 0.0963 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0372 |
| 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. |
2226364.cif 2226364.hkl |
| 181184 | 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 2/22/63. |
2226364.cif 2226364.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. |
2226364.cif 2226364.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226364.cif 2226364.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. | 2226364.cif 2226364.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226364.cif 2226364.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226364.cif 2226364.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226364.cif |
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Users of the data should acknowledge the original authors of the
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