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Information card for entry 7153138
Preview
| Coordinates | 7153138.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (2,3-Dihydro-1H-benzo[g]pyrimido[1,2-a][1,8]naphthyridin-5-yl)(phenyl)methanone |
|---|---|
| Formula | C22 H17 N3 O |
| Calculated formula | C22 H17 N3 O |
| SMILES | n1c2ccccc2cc2c1N1CCCN=C1C(=C2)C(=O)c1ccccc1 |
| Title of publication | Regioselective construction of 1,3-diazaheterocycle fused [1,2-a][1,8]naphthyridine derivatives via cascade reaction of quinolines with heterocyclic ketene aminals: a joint experimental-computational approach. |
| Authors of publication | Zhang, Yi-Chuan; Liu, Zhi-Cheng; Yang, Rui; Zhang, Ji-Hong; Yan, Sheng-Jiao; Lin, Jun |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2013 |
| Journal volume | 11 |
| Journal issue | 42 |
| Pages of publication | 7276 - 7288 |
| a | 12.3869 ± 0.0016 Å |
| b | 5.4576 ± 0.0007 Å |
| c | 24.843 ± 0.003 Å |
| α | 90° |
| β | 101.217 ± 0.002° |
| γ | 90° |
| Cell volume | 1647.4 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0699 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.119 |
| Weighted residual factors for all reflections included in the refinement | 0.1325 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7153138.cif |
| 180317 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/31. |
7153138.cif |
| 90701 | 2013-11-18 | cif/ Adding structures of 7153138 via cif-deposit CGI script. |
7153138.cif |
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Users of the data should acknowledge the original authors of the
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