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Information card for entry 1511857
Preview
| Coordinates | 1511857.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H18 N2 O6 |
|---|---|
| Calculated formula | C20 H18 N2 O6 |
| SMILES | N12C(=O)Oc3c([C@@H]1[C@@H]1N(C(=O)Oc4c1ccc(OC)c4)CC2)ccc(OC)c3.N12C(=O)Oc3c([C@H]1[C@H]1N(C(=O)Oc4c1ccc(OC)c4)CC2)ccc(OC)c3 |
| 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 | 6.2683 ± 0.0005 Å |
| b | 10.5563 ± 0.0017 Å |
| c | 13.972 ± 0.002 Å |
| α | 92.725 ± 0.002° |
| β | 101.373 ± 0.003° |
| γ | 105.089 ± 0.002° |
| Cell volume | 870.3 ± 0.2 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 | 0.1172 |
| Residual factor for significantly intense reflections | 0.0624 |
| Weighted residual factors for significantly intense reflections | 0.1544 |
| Weighted residual factors for all reflections included in the refinement | 0.1797 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| 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. |
1511857.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. |
1511857.cif |
| 85755 | 2013-05-07 | cif/ Adding structures of 1511857 via cif-deposit CGI script. |
1511857.cif |
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Users of the data should acknowledge the original authors of the
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