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Information card for entry 4036199
Preview
| Coordinates | 4036199.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H16 O2 |
|---|---|
| Calculated formula | C22 H16 O2 |
| SMILES | O1c2c(cccc2)C2(Oc3c(C=C2C1)cccc3)c1ccccc1 |
| Title of publication | Palladium-Catalyzed Tandem Carbene Migratory Insertion and Intramolecular Cyclization: Synthesis of Chromeno[4,3-b]chromene Compounds. |
| Authors of publication | Shang, Xue Song; Li, Nian Tai; Siyang, Hai Xiao; Liu, Pei Nian |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 9 |
| Pages of publication | 4808 - 4815 |
| a | 27.882 ± 0.003 Å |
| b | 7.9855 ± 0.0009 Å |
| c | 17.2024 ± 0.0019 Å |
| α | 90° |
| β | 123.328 ± 0.002° |
| γ | 90° |
| Cell volume | 3200.2 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0614 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1381 |
| Weighted residual factors for all reflections included in the refinement | 0.1481 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4036199.cif |
| 234380 | 2019-11-23 | cif/ Adding structures of 4036199 via cif-deposit CGI script. |
4036199.cif |
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Users of the data should acknowledge the original authors of the
structural data.