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Information card for entry 2232697
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| Coordinates | 2232697.cif |
|---|---|
| Structure factors | 2232697.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 3-Oxo-5-(piperidin-1-yl)-2,3-dihydro-1<i>H</i>-pyrazole-4-carbonitrile |
|---|---|
| Formula | C9 H12 N4 O |
| Calculated formula | C9 H12 N4 O |
| SMILES | O=C1NNC(N2CCCCC2)=C1C#N |
| Title of publication | 3-Oxo-5-(piperidin-1-yl)-2,3-dihydro-1<i>H</i>-pyrazole-4-carbonitrile |
| Authors of publication | Al-Adiwish, Wedad M.; Yaacob, W. A.; Adan, D.; Mohamed Tahir, Mohamed Ibrahim; Kassim, Mohammad B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3318 |
| a | 7.2667 ± 0.0005 Å |
| b | 7.9624 ± 0.0005 Å |
| c | 8.8306 ± 0.0008 Å |
| α | 89.28 ± 0.006° |
| β | 75.934 ± 0.007° |
| γ | 71.906 ± 0.006° |
| Cell volume | 470.01 ± 0.07 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0593 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for significantly intense reflections | 0.1636 |
| Weighted residual factors for all reflections included in the refinement | 0.1664 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2232697.cif 2232697.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2232697.cif 2232697.hkl |
| 181248 | 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 2/23/26. |
2232697.cif 2232697.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. |
2232697.cif 2232697.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232697.cif 2232697.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. | 2232697.cif 2232697.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232697.cif 2232697.hkl |
| 31575 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232697 via cif-deposit CGI script. |
2232697.cif |
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Users of the data should acknowledge the original authors of the
structural data.