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Information card for entry 2233462
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| Coordinates | 2233462.cif |
|---|---|
| Structure factors | 2233462.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,5-Bis[(2-methoxyethoxy)methyl]-1,5-naphthyridine- 4,8(1<i>H</i>,5<i>H</i>)-dione |
|---|---|
| Formula | C16 H22 N2 O6 |
| Calculated formula | C16 H22 N2 O6 |
| SMILES | COCCOCn1ccc(=O)c2c1c(=O)ccn2COCCOC |
| Title of publication | 1,5-Bis[(2-methoxyethoxy)methyl]-1,5-naphthyridine-4,8(1<i>H</i>,5<i>H</i>)-dione |
| Authors of publication | Wang, Kunyan; Chen, Chen; Jiang, Peng; Shi, Lu; Zhu, Hong-Jun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o280 |
| a | 7.161 ± 0.0014 Å |
| b | 11.497 ± 0.002 Å |
| c | 10.734 ± 0.002 Å |
| α | 90° |
| β | 105.45 ± 0.03° |
| γ | 90° |
| Cell volume | 851.8 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0592 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.1285 |
| Weighted residual factors for all reflections included in the refinement | 0.1402 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2233462.cif 2233462.hkl |
| 181256 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/34. |
2233462.cif 2233462.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2233462.cif 2233462.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233462.cif 2233462.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233462.cif 2233462.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233462.cif 2233462.hkl |
| 38258 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233462 via cif-deposit CGI script. |
2233462.cif |
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Users of the data should acknowledge the original authors of the
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