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Information card for entry 1502723
Preview
| Coordinates | 1502723.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C8 H10 N2 O |
|---|---|
| Calculated formula | C8 H10 N2 O |
| SMILES | O=C(Nc1nc(ccc1)C)C |
| Title of publication | Self-organization of 2-acylaminopyridines in the solid state and in solution. |
| Authors of publication | Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2010 |
| Journal volume | 114 |
| Journal issue | 38 |
| Pages of publication | 10421 - 10426 |
| a | 7.76 ± 0.0004 Å |
| b | 8.5323 ± 0.0004 Å |
| c | 12.8473 ± 0.0006 Å |
| α | 86.484 ± 0.003° |
| β | 86.143 ± 0.004° |
| γ | 70.363 ± 0.003° |
| Cell volume | 798.66 ± 0.07 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0917 |
| Residual factor for significantly intense reflections | 0.072 |
| Weighted residual factors for significantly intense reflections | 0.1816 |
| Weighted residual factors for all reflections included in the refinement | 0.196 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1502723.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1502723.cif |
| 176729 | 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. |
1502723.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502723.cif |
| 36672 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502723 via cif-deposit CGI script. |
1502723.cif |
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Users of the data should acknowledge the original authors of the
structural data.