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Information card for entry 4125539
Preview
| Coordinates | 4125539.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H16 N2 O6 |
|---|---|
| Calculated formula | C24 H16 N2 O6 |
| SMILES | O=C1Oc2ccccc2c2oc(N(=O)=O)c(c12)c1c2ccccc2ccc1OC.N#CC |
| Title of publication | Enantioselective Syntheses of Furan Atropisomers by an Oxidative Central-to-Axial Chirality Conversion Strategy. |
| Authors of publication | Raut, Vivek S.; Jean, Marion; Vanthuyne, Nicolas; Roussel, Christian; Constantieux, Thierry; Bressy, Cyril; Bugaut, Xavier; Bonne, Damien; Rodriguez, Jean |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 6 |
| Pages of publication | 2140 - 2143 |
| a | 6.75939 ± 0.00009 Å |
| b | 10.99247 ± 0.00011 Å |
| c | 27.3555 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2032.58 ± 0.04 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0305 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for significantly intense reflections | 0.0814 |
| Weighted residual factors for all reflections included in the refinement | 0.0818 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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 |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4125539.cif |
| 193511 | 2017-03-04 | cif/ Updating files of 4125539, 4125540, 4125541 Original log message: Adding full bibliography for 4125539--4125541.cif. |
4125539.cif |
| 192593 | 2017-03-01 | cif/ Adding structures of 4125539 via cif-deposit CGI script. |
4125539.cif |
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Users of the data should acknowledge the original authors of the
structural data.