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Information card for entry 4512196
Preview
| Coordinates | 4512196.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H26 N4 O2 S |
|---|---|
| Calculated formula | C30 H26 N4 O2 S |
| SMILES | S(c1ccccc1)c1nc(N)c2c(NC(c3ccc(OC)cc3)(C=C2c2ccc(OC)cc2)C)c1C#N |
| Title of publication | Pseudo-five-component domino strategy for the combinatorial library synthesis of [1,6] naphthyridines-an on-water approach. |
| Authors of publication | Das, Paramita; Chaudhuri, Tandrima; Mukhopadhyay, Chhanda |
| Journal of publication | ACS combinatorial science |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 11 |
| Pages of publication | 606 - 613 |
| a | 24.3833 ± 0.0015 Å |
| b | 10.9507 ± 0.0006 Å |
| c | 21.0261 ± 0.0015 Å |
| α | 90° |
| β | 102.648 ± 0.003° |
| γ | 90° |
| Cell volume | 5478 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0656 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1454 |
| Weighted residual factors for all reflections included in the refinement | 0.1655 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.939 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4512196.cif |
| 179668 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/21. |
4512196.cif |
| 131320 | 2015-02-07 | cif/ Updating files of 4512194, 4512195, 4512196, 4512197 Original log message: Adding full bibliography for 4512194--4512197.cif. |
4512196.cif |
| 125741 | 2014-10-23 | cif/ Adding structures of 4512196 via cif-deposit CGI script. |
4512196.cif |
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Users of the data should acknowledge the original authors of the
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