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Information card for entry 2232102
Preview
| Coordinates | 2232102.cif |
|---|---|
| Structure factors | 2232102.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (<i>E</i>)-1-(Naphthalen-1-yl)-3-(1-phenyl-1<i>H</i>-pyrazol-4-yl)prop- 2-en-1-one |
|---|---|
| Formula | C22 H16 N2 O |
| Calculated formula | C22 H16 N2 O |
| SMILES | O=C(/C=C/c1cn(nc1)c1ccccc1)c1cccc2ccccc12 |
| Title of publication | (<i>E</i>)-1-(Naphthalen-1-yl)-3-(1-phenyl-1<i>H</i>-pyrazol-4-yl)prop-2-en-1-one |
| Authors of publication | Asiri, Abdullah M.; Al-Youbi, Abdulrahman O.; Faidallah, Hassan M.; Alamry, Khalid A.; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2550 |
| a | 5.8457 ± 0.0006 Å |
| b | 10.322 ± 0.002 Å |
| c | 26.626 ± 0.002 Å |
| α | 90° |
| β | 92.322 ± 0.009° |
| γ | 90° |
| Cell volume | 1605.3 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1008 |
| Residual factor for significantly intense reflections | 0.0599 |
| Weighted residual factors for significantly intense reflections | 0.1275 |
| Weighted residual factors for all reflections included in the refinement | 0.1403 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.959 |
| 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. |
2232102.cif 2232102.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. |
2232102.cif 2232102.hkl |
| 181243 | 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 2/23/21. |
2232102.cif 2232102.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. |
2232102.cif 2232102.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232102.cif 2232102.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. | 2232102.cif 2232102.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232102.cif 2232102.hkl |
| 29396 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232102 via cif-deposit CGI script. |
2232102.cif |
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Users of the data should acknowledge the original authors of the
structural data.