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Information card for entry 1515316
Preview
| Coordinates | 1515316.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | ThyPropAmide |
|---|---|
| Chemical name | ThyPropAmide |
| Formula | C8 H11 N3 O3 |
| Calculated formula | C8 H11 N3 O3 |
| SMILES | O=C1NC(=O)C(=CN1CCC(=O)N)C |
| Title of publication | The interplay between hydrogen bonding and π-π stacking interactions in the crystal packing of N1-thyminyl derivatives, and implications for the photo-chemical [2π + 2π]-cycloaddition of thyminyl compounds. |
| Authors of publication | Johnston, Priscilla; Izgorodina, Ekaterina I.; Saito, Kei |
| Journal of publication | Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology |
| Year of publication | 2012 |
| Journal volume | 11 |
| Journal issue | 12 |
| Pages of publication | 1938 - 1951 |
| a | 7.3571 ± 0.0015 Å |
| b | 15.243 ± 0.003 Å |
| c | 15.854 ± 0.003 Å |
| α | 90° |
| β | 90.18 ± 0.03° |
| γ | 90° |
| Cell volume | 1777.9 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0539 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0814 |
| Weighted residual factors for all reflections included in the refinement | 0.0891 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1515316.cif |
| 111123 | 2014-04-20 | cif/ Adding structures of 1515313, 1515314, 1515315, 1515316, 1515317 via cif-deposit CGI script. |
1515316.cif |
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Users of the data should acknowledge the original authors of the
structural data.