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Information card for entry 2231279
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| Coordinates | 2231279.cif |
|---|---|
| Structure factors | 2231279.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Amino-6-(pyrrolidin-1-yl)-4-<i>p</i>-tolylpyridine-3,5-dicarbonitrile |
|---|---|
| Formula | C18 H17 N5 |
| Calculated formula | C18 H17 N5 |
| SMILES | N#Cc1c(N)nc(c(c1c1ccc(cc1)C)C#N)N1CCCC1 |
| Title of publication | 2-Amino-6-(pyrrolidin-1-yl)-4-<i>p</i>-tolylpyridine-3,5-dicarbonitrile |
| Authors of publication | Inglebert, S. Antony; Kamalraja, Jayabal; Vasuki, Gnanasambandam; Sethusankar, K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o1972 |
| a | 7.4005 ± 0.0005 Å |
| b | 9.033 ± 0.0005 Å |
| c | 12.0533 ± 0.0006 Å |
| α | 87.876 ± 0.005° |
| β | 80.575 ± 0.005° |
| γ | 84.053 ± 0.005° |
| Cell volume | 790.43 ± 0.08 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0758 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.1115 |
| Weighted residual factors for all reflections included in the refinement | 0.1191 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.95 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2231279.cif 2231279.hkl |
| 181234 | 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 2/23/12. |
2231279.cif 2231279.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. |
2231279.cif 2231279.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231279.cif 2231279.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. | 2231279.cif 2231279.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231279.cif 2231279.hkl |
| 27194 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231279 via cif-deposit CGI script. |
2231279.cif |
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Users of the data should acknowledge the original authors of the
structural data.