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Information card for entry 2229480
Preview
| Coordinates | 2229480.cif |
|---|---|
| Structure factors | 2229480.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (<i>E</i>)-1-{4-[Bis(4-methoxyphenyl)methyl]piperazin-1-yl}- 3-(4-fluorophenyl)prop-2-en-1-one |
|---|---|
| Formula | C28 H29 F N2 O3 |
| Calculated formula | C28 H29 F N2 O3 |
| SMILES | Fc1ccc(cc1)/C=C/C(=O)N1CCN(CC1)C(c1ccc(OC)cc1)c1ccc(OC)cc1 |
| Title of publication | (<i>E</i>)-1-{4-[Bis(4-methoxyphenyl)methyl]piperazin-1-yl}-3-(4-fluorophenyl)prop-2-en-1-one |
| Authors of publication | Teng, Yan-Bo; Dai, Zhao-Hui; Wu, Bin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o697 |
| a | 10.235 ± 0.002 Å |
| b | 7.842 ± 0.0016 Å |
| c | 30.385 ± 0.006 Å |
| α | 90° |
| β | 96.65 ± 0.03° |
| γ | 90° |
| Cell volume | 2422.4 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1325 |
| Residual factor for significantly intense reflections | 0.0606 |
| Weighted residual factors for significantly intense reflections | 0.1349 |
| Weighted residual factors for all reflections included in the refinement | 0.1697 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229480.cif 2229480.hkl |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229480.cif 2229480.hkl |
| 181215 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/94. |
2229480.cif 2229480.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229480.cif 2229480.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229480.cif 2229480.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. | 2229480.cif 2229480.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229480.cif 2229480.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229480.cif 2229480.hkl |
| 17538 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229480 via cif-deposit CGI script. |
2229480.cif |
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Users of the data should acknowledge the original authors of the
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