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Information card for entry 1515178
Preview
| Coordinates | 1515178.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H22 O5 |
|---|---|
| Calculated formula | C23 H22 O5 |
| SMILES | O[C@@H]1[C@]23C=C([C@](C1)(C[C@@H]2Oc1c(c2ccccc2cc1)C3=O)C)C(=O)OCC |
| Title of publication | Asymmetric Diels–Alder reaction of β,β-disubstituted enals and chromone-fused dienes: construction of collections with high molecular complexity and skeletal diversity |
| Authors of publication | Li, Jun-Long; Zhou, Si-Li; Chen, Peng-Qiao; Dong, Lin; Liu, Tian-Yu; Chen, Ying-Chun |
| Journal of publication | Chemical Science |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 6 |
| Pages of publication | 1879 |
| a | 7.7512 ± 0.0003 Å |
| b | 8.1381 ± 0.0003 Å |
| c | 8.4256 ± 0.0003 Å |
| α | 69.558 ± 0.003° |
| β | 79.669 ± 0.003° |
| γ | 74.031 ± 0.003° |
| Cell volume | 476.75 ± 0.03 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0279 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0736 |
| Weighted residual factors for all reflections included in the refinement | 0.0737 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1515178.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1515178.cif |
| 110893 | 2014-04-20 | cif/ Adding structures of 1515178 via cif-deposit CGI script. |
1515178.cif |
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Users of the data should acknowledge the original authors of the
structural data.