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Information card for entry 4503590
Preview
| Coordinates | 4503590.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (E)-1-[4-(N-Phthalimido)-2-butenyl]-5-(trifluoromethyl)uracil |
|---|---|
| Formula | C17 H12 F3 N3 O4 |
| Calculated formula | C17 H12 F3 N3 O4 |
| SMILES | FC(F)(F)C1C(=O)NC(=O)N(C=1)C/C=C/CN1C(=O)c2c(C1=O)cccc2 |
| Title of publication | The Supramolecular Assemblies ofN-Phthalimide Protected (E)- and (Z)-4-Amino-2-butenyl 5-Substituted Pyrimidine Derivatives: From Dimers to Two-Dimensional and Three-Dimensional Networks |
| Authors of publication | Cetina, Mario; Nagl, Ante; Krištafor, Vedran; Benci, Krešimir; Mintas, Mladen |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 8 |
| Pages of publication | 2975 |
| a | 27.2485 ± 0.0006 Å |
| b | 6.8993 ± 0.0002 Å |
| c | 18.0188 ± 0.0005 Å |
| α | 90° |
| β | 96.858 ± 0.002° |
| γ | 90° |
| Cell volume | 3363.22 ± 0.15 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0782 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.1199 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.947 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4503590.cif |
| 179569 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/35. |
4503590.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503590.cif |
| 41652 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503588, 4503589, 4503590, 4503591 via cif-deposit CGI script. |
4503590.cif |
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