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Information card for entry 2240925
Preview
| Coordinates | 2240925.cif |
|---|---|
| Structure factors | 2240925.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6-(4-Ethylphenyl)-2,4-dimethyl-1,3-dioxo-2,3,4,12b-tetrahydro-1<i>H</i>,6<i>H</i>-chromeno[4',3':4,5]pyrano[2,3-<i>d</i>]pyrimidine-6a(7<i>H</i>)-carbonitrile] |
|---|---|
| Formula | C25 H23 N3 O4 |
| Calculated formula | C25 H23 N3 O4 |
| SMILES | c1cccc2c1OC[C@@]1([C@H]2C2=C(N(C(=O)N(C2=O)C)C)O[C@H]1c1ccc(cc1)CC)C#N.c1cccc2c1OC[C@]1([C@@H]2C2=C(N(C(=O)N(C2=O)C)C)O[C@@H]1c1ccc(cc1)CC)C#N |
| Title of publication | Crystal structures and conformational analyses of three pyranochromene derivatives |
| Authors of publication | Swaminathan, K.; Sethusankar, K.; Kumar, G. Siva; Bakthadoss, M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | 926 - 930 |
| a | 11.4471 ± 0.0005 Å |
| b | 11.2076 ± 0.0004 Å |
| c | 16.5407 ± 0.0007 Å |
| α | 90° |
| β | 91.99 ± 0.002° |
| γ | 90° |
| Cell volume | 2120.8 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0623 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1111 |
| Weighted residual factors for all reflections included in the refinement | 0.1261 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240925.cif 2240925.hkl |
| 181909 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240925.cif 2240925.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240925.cif 2240925.hkl |
| 152112 | 2015-07-16 | cif/ hkl/ Adding structures of 2240923, 2240924, 2240925 via cif-deposit CGI script. |
2240925.cif 2240925.hkl |
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Users of the data should acknowledge the original authors of the
structural data.