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Information card for entry 7229148
Preview
| Coordinates | 7229148.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H21 N O2 |
|---|---|
| Calculated formula | C31 H21 N O2 |
| SMILES | c1(c(cc(c(c2ccccc2)n1)C(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1 |
| Title of publication | Acid-promoted oxidative methylenation of 1,3-dicarbonyl compounds with DMSO: application to the three-component synthesis of Hantzsch-type pyridines |
| Authors of publication | Xue, LuLu; Cheng, Guolin; Zhu, Ruifeng; Cui, Xiuling |
| Journal of publication | RSC Adv. |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 69 |
| Pages of publication | 44009 |
| a | 6.03713 ± 0.00008 Å |
| b | 20.9196 ± 0.0003 Å |
| c | 18.2183 ± 0.0003 Å |
| α | 90° |
| β | 96.0714 ± 0.0014° |
| γ | 90° |
| Cell volume | 2287.96 ± 0.06 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291.15 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 | 0.0474 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.1066 |
| Weighted residual factors for all reflections included in the refinement | 0.1125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7229148.cif |
| 200774 | 2017-09-12 | cif/ Adding structures of 7229148 via cif-deposit CGI script. |
7229148.cif |
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Users of the data should acknowledge the original authors of the
structural data.