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Information card for entry 4506736
Preview
| Coordinates | 4506736.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (Z)-1-[4'-(4''-fluoro)benzamide-2'-butenyl]-5-fluorocytosine hemihydrate |
|---|---|
| Formula | C15 H15 F2 N4 O2.5 |
| Calculated formula | C15 H15 F2 N4 O2.5 |
| SMILES | Fc1c(nc(=O)n(c1)C/C=C\CNC(=O)c1ccc(F)cc1)N.O |
| Title of publication | Weak C–H···π and C–H···F Interactions Form Higher-Order Supramolecular Structures in Cytosine and Uracil (Z)-4′-Benzamido-2′-butenyl Derivatives |
| Authors of publication | Cetina, Mario; Benci, Krešimir; Wittine, Karlo; Mintas, Mladen |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 11 |
| Pages of publication | 5262 |
| a | 14.4861 ± 0.0005 Å |
| b | 19.8854 ± 0.0007 Å |
| c | 21.2864 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6131.8 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1115 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.058 |
| Weighted residual factors for all reflections included in the refinement | 0.0625 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4506736.cif |
| 211332 | 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. |
4506736.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4506736.cif |
| 179603 | 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 4/50/67. |
4506736.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506736.cif |
| 87351 | 2013-08-12 | smi/4: Adding SMILES for purely organic compounds (no brackets) in subdir 4 |
4506736.cif |
| 71791 | 2013-01-21 | cif/ Adding structures of 4506733, 4506734, 4506735, 4506736, 4506737, 4506738, 4506739, 4506740, 4506741 via cif-deposit CGI script. |
4506736.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.