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Information card for entry 4027648
Preview
| Coordinates | 4027648.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C15 H19 N3 O |
|---|---|
| Calculated formula | C15 H19 N3 O |
| SMILES | c1(NC(=O)C23CC4CC(C2)CC(C3)C4)ncccn1 |
| Title of publication | 2-Acylamino- and 2,4-Bis(acylamino)pyrimidines as Supramolecular Synthons Analyzed by Multiple Noncovalent Interactions. DFT, X-ray Diffraction, and NMR Spectral Studies |
| Authors of publication | Borys Ośmiałowski; Erkki Kolehmainen; Satu Ikonen; Arto Valkonen; Adam Kwiatkowski; Izabela Grela; Esa Haapaniemi |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 9609 - 9619 |
| a | 15.5349 ± 0.0005 Å |
| b | 8.4134 ± 0.0003 Å |
| c | 10.0678 ± 0.0003 Å |
| α | 90° |
| β | 94.753 ± 0.002° |
| γ | 90° |
| Cell volume | 1311.35 ± 0.07 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0559 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.1007 |
| Weighted residual factors for all reflections included in the refinement | 0.1093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027648.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. |
4027648.cif |
| 178455 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/76. |
4027648.cif |
| 81733 | 2013-04-16 | cif/ Adding structures of 4027648 via cif-deposit CGI script. |
4027648.cif |
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Users of the data should acknowledge the original authors of the
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