Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4503591
Preview
| Coordinates | 4503591.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (Z)-1-[4-(N-Phthalimido)-2-butenyl]-5-fluorouracil |
|---|---|
| Formula | C16 H12 F N3 O4 |
| Calculated formula | C16 H12 F N3 O4 |
| SMILES | FC1C(=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 | 9.8863 ± 0.0006 Å |
| b | 10.3331 ± 0.0006 Å |
| c | 16.5554 ± 0.0009 Å |
| α | 77.454 ± 0.005° |
| β | 83.765 ± 0.005° |
| γ | 61.683 ± 0.006° |
| Cell volume | 1453.28 ± 0.17 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0916 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1005 |
| Weighted residual factors for all reflections included in the refinement | 0.1252 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.922 |
| 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. |
4503591.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. |
4503591.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503591.cif |
| 41652 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503588, 4503589, 4503590, 4503591 via cif-deposit CGI script. |
4503591.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.