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Information card for entry 2234373
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| Coordinates | 2234373.cif |
|---|---|
| Structure factors | 2234373.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-4-(4-chlorophenyl)-6-(pyrrolidin-1-yl)pyridine-3,5-dicarbonitrile |
|---|---|
| Formula | C17 H14 Cl N5 |
| Calculated formula | C16.999 H14 Cl N5 |
| SMILES | N#Cc1c(N)nc(c(c1c1ccc(cc1)Cl)C#N)N1CCCC1 |
| Title of publication | 2-Amino-4-(4-chlorophenyl)-6-(pyrrolidin-1-yl)pyridine-3,5-dicarbonitrile |
| Authors of publication | Inglebert, S. Antony; Kamalraja, Jayabal; Sethusankar, K.; Vasuki, Gnanasambandam |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1000 |
| a | 7.318 ± 0.005 Å |
| b | 9.06 ± 0.005 Å |
| c | 12.011 ± 0.005 Å |
| α | 87.196 ± 0.005° |
| β | 80.477 ± 0.005° |
| γ | 83.795 ± 0.005° |
| Cell volume | 780.4 ± 0.8 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 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 | 0.0915 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.0877 |
| Weighted residual factors for all reflections included in the refinement | 0.0966 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.854 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181265 (current) | 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 2/23/43. |
2234373.cif 2234373.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2234373.cif 2234373.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234373.cif 2234373.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. | 2234373.cif 2234373.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234373.cif 2234373.hkl |
| 55646 | 2012-05-05 | cif/ Adding structures of 2234373 via cif-deposit CGI script. |
2234373.cif |
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Users of the data should acknowledge the original authors of the
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