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Information card for entry 1506687
Preview
| Coordinates | 1506687.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C38 H48 N4 O8 |
|---|---|
| Calculated formula | C38 H48 N4 O8 |
| SMILES | O=C1C(c2c(C(=CNc3ccccc3NC(=O)OC(C)(C)C)C1=O)cccc2)=CNc1c(NC(=O)OC(C)(C)C)cccc1.OCC.OCC |
| Title of publication | Tautomerization in naphthalenediimines: a keto-enamine Schiff base macrocycle. |
| Authors of publication | Gallant, Amanda J.; Yun, Michael; Sauer, Marc; Yeung, Charles S.; MacLachlan, Mark J. |
| Journal of publication | Organic letters |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 22 |
| Pages of publication | 4827 - 4830 |
| a | 11.067 Å |
| b | 11.991 Å |
| c | 14.815 Å |
| α | 101.06° |
| β | 93.76° |
| γ | 95.58° |
| Cell volume | 1913.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.201 |
| Residual factor for significantly intense reflections | 0.0596 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.1372 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.957 |
| Diffraction radiation wavelength | 0.71073 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. |
1506687.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. |
1506687.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. |
1506687.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506687.cif |
| 50506 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506687 via cif-deposit CGI script. |
1506687.cif |
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Users of the data should acknowledge the original authors of the
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