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Information card for entry 7224960
Preview
| Coordinates | 7224960.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H16 Cl N3 O2 |
|---|---|
| Calculated formula | C21 H16 Cl N3 O2 |
| SMILES | Clc1c(C2C(=C(OC3=C2CN(C3=O)Cc2ccccc2)N)C#N)cccc1 |
| Title of publication | A practical green chemistry approach to synthesize fused bicyclic 4H-pyranes via an amine catalysed 1,4-addition and cyclization cascade |
| Authors of publication | Li, Jun-Long; Li, Qiang; Yang, Kai-Chuan; Li, Yi; Zhou, Liang; Han, Bo; Peng, Cheng; Gou, Xiao-Jun |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 45 |
| Pages of publication | 38875 |
| a | 19.0108 ± 0.0008 Å |
| b | 10.0865 ± 0.0003 Å |
| c | 20.7318 ± 0.0009 Å |
| α | 90° |
| β | 116.291 ± 0.005° |
| γ | 90° |
| Cell volume | 3564.1 ± 0.3 Å3 |
| Cell temperature | 294.39 ± 0.1 K |
| Ambient diffraction temperature | 294.39 ± 0.1 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 | 0.0647 |
| Residual factor for significantly intense reflections | 0.0567 |
| Weighted residual factors for significantly intense reflections | 0.1556 |
| Weighted residual factors for all reflections included in the refinement | 0.1655 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation probe | x-ray |
| 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. |
7224960.cif |
| 182220 | 2016-04-20 | cif/ Adding structures of 7224960 via cif-deposit CGI script. |
7224960.cif |
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Users of the data should acknowledge the original authors of the
structural data.