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Information card for entry 1554578
Preview
| Coordinates | 1554578.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H24 N2 O2 |
|---|---|
| Calculated formula | C29 H24 N2 O2 |
| SMILES | [nH]1c2ccccc2c(c1)[C@@]1(Cc2oc(cc2)C)C(=O)N(c2ccccc12)Cc1ccccc1 |
| Title of publication | Chiral phosphoric acid-catalyzed asymmetric C(sp3)–H functionalization of biomass-derived 2,5-dimethylfuran via two sequential Cope-type rearrangements |
| Authors of publication | Xu, Lubin; Chen, Haohua; Liu, Jian; Zhou, Lan; Liu, Qing; Lan, Yu; Xiao, Jian |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 8 |
| Pages of publication | 1162 |
| a | 9.1297 ± 0.0008 Å |
| b | 10.326 ± 0.0009 Å |
| c | 24.127 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2274.5 ± 0.3 Å3 |
| Cell temperature | 123.2 ± 0.2 K |
| Ambient diffraction temperature | 123.2 ± 0.2 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 | 0.0767 |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for significantly intense reflections | 0.1248 |
| Weighted residual factors for all reflections included in the refinement | 0.1388 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554578.cif |
| 237368 | 2019-11-24 | cif/ Adding structures of 1554578 via cif-deposit CGI script. |
1554578.cif |
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Users of the data should acknowledge the original authors of the
structural data.