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Information card for entry 4035575
Preview
| Coordinates | 4035575.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H9 Cl N2 O2 |
|---|---|
| Calculated formula | C15 H9 Cl N2 O2 |
| SMILES | Clc1cc2C(=O)c3n4c(nc3Oc2cc1)c(ccc4)C |
| Title of publication | One-Pot Tandem Amidation, Knoevenagel Condensation, and Palladium-Catalyzed Wacker Type Oxidation/C-O Coupling: Synthesis of Chromeno-Annulated Imidazopyridines. |
| Authors of publication | Pandey, Khima; Rangan, Krishnan; Kumar, Anil |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 15 |
| Pages of publication | 8026 - 8035 |
| a | 7.7771 ± 0.0003 Å |
| b | 21.9081 ± 0.0004 Å |
| c | 7.8071 ± 0.0002 Å |
| α | 90° |
| β | 115.213 ± 0.004° |
| γ | 90° |
| Cell volume | 1203.46 ± 0.07 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0385 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.105 |
| Weighted residual factors for all reflections included in the refinement | 0.1062 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| 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 |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4035575.cif |
| 227023 | 2019-11-11 | cif/ Adding structures of 4035575 via cif-deposit CGI script. |
4035575.cif |
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Users of the data should acknowledge the original authors of the
structural data.