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Information card for entry 1506241
Preview
| Coordinates | 1506241.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C25 H28 Cl2 N2 O8 S |
|---|---|
| Calculated formula | C25 H28 Cl2 N2 O8 S |
| SMILES | S(=O)(=O)(c1ccc(cc1)C)N[C@@H]([C@](C#C)(C)Oc1cc(ccc1OC)C=O)C(=O)NCC(=O)OC.C(Cl)Cl |
| Title of publication | Trisubstituted aziridine ring-opening by phenol derivatives: stereo- and regioselective formation of chiral tertiary alkyl-aryl ethers. |
| Authors of publication | Li, Pixu; Forbeck, Erin M.; Evans, Cory D.; Joullié, Madeleine M |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 22 |
| Pages of publication | 5105 - 5107 |
| a | 12.29 ± 0.03 Å |
| b | 9.62 ± 0.02 Å |
| c | 12.49 ± 0.03 Å |
| α | 90° |
| β | 100.76 ± 0.03° |
| γ | 90° |
| Cell volume | 1451 ± 6 Å3 |
| Cell temperature | 143 ± 1 K |
| Ambient diffraction temperature | 143 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0921 |
| Residual factor for significantly intense reflections | 0.0597 |
| Weighted residual factors for significantly intense reflections | 0.1435 |
| Weighted residual factors for all reflections included in the refinement | 0.2006 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.967 |
| Diffraction radiation wavelength | 0.71069 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. |
1506241.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. |
1506241.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. |
1506241.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506241.cif |
| 48114 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506241 via cif-deposit CGI script. |
1506241.cif |
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Users of the data should acknowledge the original authors of the
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