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Information card for entry 1503644
Preview
| Coordinates | 1503644.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C26 H22 N4 S2 |
|---|---|
| Calculated formula | C26 H22 N4 S2 |
| SMILES | n1(nc(c2c1nc1c(c2c2sccc2)CN(C/C1=C\c1sccc1)C)C)c1ccccc1 |
| Title of publication | Diversity Synthesis of Pyrimido[4,5-b][1,6]naphthyridine and Its Derivatives under Microwave Irradiation |
| Authors of publication | Han, Zheng-Guo; Zhang, Ge; Jiang, Bo; Ma, Ning; Shi, Feng; Tu, Shu-Jiang |
| Journal of publication | Journal of Combinatorial Chemistry |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 5 |
| Pages of publication | 809 |
| a | 10.7187 ± 0.0016 Å |
| b | 10.9704 ± 0.0019 Å |
| c | 11.153 ± 0.002 Å |
| α | 109.785 ± 0.002° |
| β | 102.364 ± 0.001° |
| γ | 104.201 ± 0.001° |
| Cell volume | 1131.1 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0983 |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for significantly intense reflections | 0.1549 |
| Weighted residual factors for all reflections included in the refinement | 0.1764 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| 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. |
1503644.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. |
1503644.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. |
1503644.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503644.cif |
| 38832 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503644 via cif-deposit CGI script. |
1503644.cif |
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Users of the data should acknowledge the original authors of the
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