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Information card for entry 2235879
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| Coordinates | 2235879.cif |
|---|---|
| Structure factors | 2235879.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (3<i>E</i>,5<i>E</i>)-3,5-Bis(4-methylbenzylidene)-1-[3-(piperidin-1- yl)propanoyl]piperidin-4-one |
|---|---|
| Formula | C29 H34 N2 O2 |
| Calculated formula | C29 H34 N2 O2 |
| SMILES | O=C1/C(=C/c2ccc(cc2)C)CN(CC\1=C/c1ccc(cc1)C)C(=O)CCN1CCCCC1 |
| Title of publication | (3<i>E</i>,5<i>E</i>)-3,5-Bis(4-methylbenzylidene)-1-[3-(piperidin-1-yl)propanoyl]piperidin-4-one |
| Authors of publication | Kia, Yalda; Osman, Hasnah; Murugaiyah, Vikneswaran; Arshad, Suhana; Razak, Ibrahim Abdul |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2493 - o2494 |
| a | 12.2913 ± 0.0008 Å |
| b | 9.9753 ± 0.0008 Å |
| c | 19.9993 ± 0.0014 Å |
| α | 90° |
| β | 100.884 ± 0.004° |
| γ | 90° |
| Cell volume | 2408 ± 0.3 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1671 |
| Residual factor for significantly intense reflections | 0.0781 |
| Weighted residual factors for significantly intense reflections | 0.1856 |
| Weighted residual factors for all reflections included in the refinement | 0.2275 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
2235879.cif 2235879.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. |
2235879.cif 2235879.hkl |
| 181280 | 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 2/23/58. |
2235879.cif 2235879.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. |
2235879.cif 2235879.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235879.cif 2235879.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. | 2235879.cif 2235879.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235879.cif 2235879.hkl |
| 65954 | 2012-09-06 | cif/ Adding structures of 2235879 via cif-deposit CGI script. |
2235879.cif |
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Users of the data should acknowledge the original authors of the
structural data.