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Information card for entry 1511858
Preview
| Coordinates | 1511858.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H18.5 N2 O4.25 |
|---|---|
| Calculated formula | C26 H18.5 N2 O4.25 |
| SMILES | O=C1Oc2ccc3c(c2[C@@H]2N1CCN1[C@H]2c2c(OC1=O)ccc1c2cccc1)cccc3.O=C1Oc2ccc3c(c2[C@H]2N1CCN1[C@@H]2c2c(OC1=O)ccc1c2cccc1)cccc3.O |
| Title of publication | Facile, efficient, and diastereoselective synthesis of heterohelicene-like molecules. |
| Authors of publication | Lin, Wei; Dou, Guo-Lan; Hu, Ming-Hua; Cao, Cheng-Pao; Huang, Zhi-Bin; Shi, Da-Qing |
| Journal of publication | Organic letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 6 |
| Pages of publication | 1238 - 1241 |
| a | 11.735 ± 0.003 Å |
| b | 13.252 ± 0.004 Å |
| c | 15.517 ± 0.005 Å |
| α | 67.939 ± 0.004° |
| β | 71.678 ± 0.003° |
| γ | 65.26 ± 0.004° |
| Cell volume | 1995.4 ± 1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.122 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1228 |
| Weighted residual factors for all reflections included in the refinement | 0.1663 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1511858.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1511858.cif |
| 85756 | 2013-05-07 | cif/ Adding structures of 1511858 via cif-deposit CGI script. |
1511858.cif |
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Users of the data should acknowledge the original authors of the
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