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Information card for entry 1504956
Preview
| Coordinates | 1504956.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C138 H160 N16 O26 |
|---|---|
| Calculated formula | C138 H160 N16 O26 |
| SMILES | O=C(Nc1ccccc1)c1nc2c(c(OCC(C)C)c1)ccc1c(OCC(C)C)cc(nc21)C(=O)Nc1ccccc1NC(=O)c1nc2c(c(OCC(C)C)c1)ccc1c(OCC(C)C)cc(nc21)C(=O)Nc1cccc2c1C(=O)c1c(NC(=O)c3nc4c(c(OCC(C)C)c3)ccc3c(OCC(C)C)cc(nc43)C(=O)Nc3ccccc3NC(=O)c3nc4c(c(OCC(C)C)c3)ccc3c(OCC(C)C)cc(nc43)C(=O)Nc3ccccc3)cccc1C2=O.O.O.OCC.OCC.OCC.OCC.OCC.OCC |
| Title of publication | Folding-induced selective hydrogenation of helical 9,10-anthraquinone analogues. |
| Authors of publication | Hu, Hai-Yu; Xiang, Jun-Feng; Cao, Jing; Chen, Chuan-Feng |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 21 |
| Pages of publication | 5035 - 5038 |
| a | 16.062 ± 0.004 Å |
| b | 20.088 ± 0.005 Å |
| c | 22.642 ± 0.006 Å |
| α | 84.27 ± 0.03° |
| β | 70.17 ± 0.02° |
| γ | 67.43 ± 0.03° |
| Cell volume | 6342 ± 3 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 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 | 0.2082 |
| Residual factor for significantly intense reflections | 0.1533 |
| Weighted residual factors for significantly intense reflections | 0.3804 |
| Weighted residual factors for all reflections included in the refinement | 0.419 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.143 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504956.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1504956.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. |
1504956.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504956.cif |
| 42498 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504956 via cif-deposit CGI script. |
1504956.cif |
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Users of the data should acknowledge the original authors of the
structural data.