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Information card for entry 1505988
Preview
| Coordinates | 1505988.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C31 H36 N2 O9 |
|---|---|
| Calculated formula | C31 H36 N2 O9 |
| SMILES | O=C1N2CC(Cc3ccc(cc3)CC(CN1c1c2cccc1)(C(=O)OCC)C(=O)OCC)(C(=O)OCC)C(=O)OCC |
| Title of publication | Macrocycle ring expansion by double Stevens rearrangement. |
| Authors of publication | Ellis-Holder, Keisha K; Peppers, Brian P.; Kovalevsky, Andrei Yu; Diver, Steven T. |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 12 |
| Pages of publication | 2511 - 2514 |
| a | 9.5255 ± 0.0003 Å |
| b | 10.5137 ± 0.0003 Å |
| c | 16.1411 ± 0.0007 Å |
| α | 103.771 ± 0.002° |
| β | 99.338 ± 0.002° |
| γ | 110.545 ± 0.001° |
| Cell volume | 1415.47 ± 0.09 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 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 | 0.0534 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.1 |
| Weighted residual factors for all reflections included in the refinement | 0.1096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
1505988.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. |
1505988.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. |
1505988.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505988.cif |
| 47907 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505988 via cif-deposit CGI script. |
1505988.cif |
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Users of the data should acknowledge the original authors of the
structural data.