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Information card for entry 4025991
Preview
| Coordinates | 4025991.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | 6-Methyl-4H-pyrido[1,2-a]pyrimidin-4-one |
|---|---|
| Formula | C9 H8 N2 O |
| Calculated formula | C9 H8 N2 O |
| SMILES | O=c1n2c(cccc2ncc1)C |
| Title of publication | Ring Transformation of Unsaturated N-Bridgehead Fused Pyrimidin-4(3H)-ones: Role of Repulsive Electrostatic Nonbonded Interaction |
| Authors of publication | Annamária Molnár; Zoltán Mucsi; Gábor Vlád; Kálmán Simon; Tamás Holczbauer; Benjámin Podányi; Ferenc Faigl; István Hermecz |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 696 - 699 |
| a | 3.883 ± 0.002 Å |
| b | 13.708 ± 0.008 Å |
| c | 6.933 ± 0.004 Å |
| α | 90° |
| β | 96.545 ± 0.012° |
| γ | 90° |
| Cell volume | 366.6 ± 0.4 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0531 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1038 |
| Weighted residual factors for all reflections included in the refinement | 0.1077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71075 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. |
4025991.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. |
4025991.cif |
| 178438 | 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 4/02/59. |
4025991.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025991.cif |
| 37400 | 2012-03-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4025991 via cif-deposit CGI script. |
4025991.cif |
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Users of the data should acknowledge the original authors of the
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