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Information card for entry 1502647
Preview
| Coordinates | 1502647.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-(Benzylthio)-1-cyclopentyl-7-methylimidazo[1,2-a]pyrimidin-5(1H)-one |
|---|---|
| Formula | C19 H21 N3 O S |
| Calculated formula | C19 H21 N3 O S |
| SMILES | S(Cc1ccccc1)c1n(c2n(c1)c(=O)cc(n2)C)C1CCCC1 |
| Title of publication | Microwave-assisted synthesis of substituted 2-(benzylthio)imidazo[1,2a]pyrimidin-5-ones. |
| Authors of publication | Soh, Chai Hoon; Lam, Yulin |
| Journal of publication | Journal of combinatorial chemistry |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 2 |
| Pages of publication | 286 - 291 |
| a | 19.8028 ± 0.001 Å |
| b | 5.2167 ± 0.0003 Å |
| c | 17.3692 ± 0.0009 Å |
| α | 90° |
| β | 108.081 ± 0.001° |
| γ | 90° |
| Cell volume | 1705.72 ± 0.16 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.055 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.1199 |
| Weighted residual factors for all reflections included in the refinement | 0.125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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. |
1502647.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. |
1502647.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502647.cif |
| 35939 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502646, 1502647, 1502648, 1502649 via cif-deposit CGI script. |
1502647.cif |
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Users of the data should acknowledge the original authors of the
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