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Information card for entry 4506740
Preview
| Coordinates | 4506740.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (Z)-1-[4'-(4''-fluoro)benzamide-2'-butenyl]thymine |
|---|---|
| Formula | C16 H16 F N3 O3 |
| Calculated formula | C16 H16 F N3 O3 |
| SMILES | Fc1ccc(C(=O)NC/C=C\CN2C(=O)NC(=O)C(=C2)C)cc1 |
| 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 | 5.921 ± 0.002 Å |
| b | 30.199 ± 0.01 Å |
| c | 10.162 ± 0.004 Å |
| α | 90° |
| β | 119.67 ± 0.02° |
| γ | 90° |
| Cell volume | 1578.8 ± 1 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1916 |
| Residual factor for significantly intense reflections | 0.066 |
| Weighted residual factors for significantly intense reflections | 0.065 |
| Weighted residual factors for all reflections included in the refinement | 0.0799 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
| 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. |
4506740.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. |
4506740.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506740.cif |
| 71791 | 2013-01-21 | cif/ Adding structures of 4506733, 4506734, 4506735, 4506736, 4506737, 4506738, 4506739, 4506740, 4506741 via cif-deposit CGI script. |
4506740.cif |
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Users of the data should acknowledge the original authors of the
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