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Information card for entry 7153013
Preview
| Coordinates | 7153013.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (3aRS,6aRS)-6a-Hydroxy-2-(4-methylphenyl)-3a-[4-(4-methylphenyl)- 2H-1,2,3-triazol-2-yl]-3,5,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-4(3H)-one |
|---|---|
| Formula | C26 H29 N5 O4 |
| Calculated formula | C26 H29 N5 O4 |
| SMILES | O=C1NC[C@]2(O)N=C(C[C@]12n1ncc(n1)c1ccc(cc1)C)c1ccc(cc1)C.O(C(=O)C)CC.O=C1NC[C@@]2(O)N=C(C[C@@]12n1ncc(n1)c1ccc(cc1)C)c1ccc(cc1)C.O(C(=O)C)CC |
| Title of publication | Cu(ii)-catalyzed domino reaction of 2H-azirines with diazotetramic and diazotetronic acids. Synthesis of 2-substituted 2H-1,2,3-triazoles. |
| Authors of publication | Rostovskii, Nikolai V.; Novikov, Mikhail S.; Khlebnikov, Alexander F.; Korneev, Sergei M.; Yufit, Dmitry S. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2013 |
| Journal volume | 11 |
| Journal issue | 33 |
| Pages of publication | 5535 - 5545 |
| a | 10.9436 ± 0.0005 Å |
| b | 11.0673 ± 0.0006 Å |
| c | 11.6719 ± 0.0005 Å |
| α | 94.869 ± 0.004° |
| β | 113.495 ± 0.004° |
| γ | 104.707 ± 0.004° |
| Cell volume | 1226.08 ± 0.12 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 | 0.0574 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1136 |
| Weighted residual factors for all reflections included in the refinement | 0.1232 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | Mo |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7153013.cif |
| 180316 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/30. |
7153013.cif |
| 87727 | 2013-08-27 | cif/ Adding structures of 7153013, 7153014, 7153015, 7153016 via cif-deposit CGI script. |
7153013.cif |
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