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Information card for entry 2311381
Preview
| Coordinates | 2311381.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2<i>E</i>,2'<i>E</i>)-3,3'-(1,4-Phenylene)bis[1-(3-methoxyphenyl)prop-2-en-1-one] |
|---|---|
| Formula | C26 H22 O4 |
| Calculated formula | C26 H22 O4 |
| SMILES | c1c(cccc1C(=O)/C=C/c1ccc(cc1)/C=C/C(=O)c1cc(ccc1)OC)OC |
| Title of publication | Three closely related (2<i>E</i>,2'<i>E</i>)-3,3'-(1,4-phenyl-ene)bis-[1-(meth-oxy-phen-yl)prop-2-en-1-ones]: supra-molecular assemblies in one dimension mediated by hydrogen bonding and C-H⋯π inter-actions. |
| Authors of publication | Sim, Aijia; Chidan Kumar, C. S.; Kwong, Huey Chong; Then, Li Yee; Win, Yip-Foo; Quah, Ching Kheng; Naveen, S.; Chandraju, S.; Lokanath, N. K.; Warad, Ismail |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 6 |
| Pages of publication | 896 - 900 |
| a | 5.2626 ± 0.0005 Å |
| b | 15.6157 ± 0.0014 Å |
| c | 12.4824 ± 0.0011 Å |
| α | 90° |
| β | 98.76 ± 0.002° |
| γ | 90° |
| Cell volume | 1013.83 ± 0.16 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0743 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1119 |
| Weighted residual factors for all reflections included in the refinement | 0.132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311381.cif |
| 245839 | 2019-12-25 | cif/ Adding structures of 2311380, 2311381, 2311382 via cif-deposit CGI script. |
2311381.cif |
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Users of the data should acknowledge the original authors of the
structural data.