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Information card for entry 1558620
Preview
| Coordinates | 1558620.cif |
|---|---|
| Structure factors | 1558620.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>Z</i>)-5-(4-Bromophenyl)-3-{[(3,5-dichlorophenyl)amino]methylidene}furan-2(3<i>H</i>)-one |
|---|---|
| Formula | C17 H10 Br Cl2 N O2 |
| Calculated formula | C17 H10 Br Cl2 N O2 |
| SMILES | Brc1ccc(C2=C/C(C(=O)O2)=C/Nc2cc(Cl)cc(Cl)c2)cc1 |
| Title of publication | (<i>Z</i>)-5-(4-Bromophenyl)-3-{[(3,5-dichlorophenyl)amino]methylidene}furan-2(3<i>H</i>)-one |
| Authors of publication | Mayorova, Oksana A.; Grinev, Vyacheslav S.; Yegorova, Alevtina Yu. |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 7 |
| Pages of publication | x200937 |
| a | 55.051 ± 0.017 Å |
| b | 3.8355 ± 0.0011 Å |
| c | 35.979 ± 0.012 Å |
| α | 90° |
| β | 125.214 ± 0.006° |
| γ | 90° |
| Cell volume | 6207 ± 3 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1574 |
| Residual factor for significantly intense reflections | 0.0919 |
| Weighted residual factors for significantly intense reflections | 0.1931 |
| Weighted residual factors for all reflections included in the refinement | 0.22 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1558620.cif 1558620.hkl |
| 254398 | 2020-07-18 | cif/ hkl/ Adding structures of 1558620 via cif-deposit CGI script. |
1558620.cif 1558620.hkl |
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Users of the data should acknowledge the original authors of the
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