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Information card for entry 2242120
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| Coordinates | 2242120.cif |
|---|---|
| Structure factors | 2242120.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-1-[4-(4-Bromobutoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one |
|---|---|
| Formula | C21 H23 Br O4 |
| Calculated formula | C21 H23 Br O4 |
| SMILES | BrCCCCOc1ccc(C(=O)/C=C/c2cc(OC)c(OC)cc2)cc1 |
| Title of publication | Crystal structures of three 1-[4-(4-bromobutoxy)phenyl] chalcone derivatives: (<i>E</i>)-1-[4-(4-bromobutoxy)phenyl]-3-phenylprop-2-en-1-one, (<i>E</i>)-1-[4-(4-bromobutoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one and (<i>E</i>)-1-[4-(4-bromobutoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one |
| Authors of publication | Maragatham, Gunasekaran; Selvarani, Sivasamy; Rajakumar, Perumal; Lakshmi, Srinivasakannan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 8 |
| Pages of publication | 1232 - 1236 |
| a | 9.4765 ± 0.0004 Å |
| b | 26.0984 ± 0.0012 Å |
| c | 7.8666 ± 0.0004 Å |
| α | 90° |
| β | 91.427 ± 0.002° |
| γ | 90° |
| Cell volume | 1944.98 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0644 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.095 |
| Weighted residual factors for all reflections included in the refinement | 0.1114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242120.cif 2242120.hkl |
| 198915 | 2017-07-22 | cif/ hkl/ Adding structures of 2242118, 2242119, 2242120 via cif-deposit CGI script. |
2242120.cif 2242120.hkl |
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