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Information card for entry 7153016
Preview
| Coordinates | 7153016.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (5RS,9SR)-3-(4-methylphenyl)-9-[4-(4-methylphenyl)-1,2,3-triazol-2-yl]- 1,7-dioxa-4-azaspiro[4.4]non-3-en-8-one |
|---|---|
| Formula | C22 H20 N4 O3 |
| Calculated formula | C22 H20 N4 O3 |
| SMILES | O1[C@]2(N=C(C1)c1ccc(cc1)C)COC(=O)[C@@H]2n1ncc(n1)c1ccc(cc1)C.O1[C@@]2(N=C(C1)c1ccc(cc1)C)COC(=O)[C@H]2n1ncc(n1)c1ccc(cc1)C |
| 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 | 26.87 ± 0.0009 Å |
| b | 14.9778 ± 0.0005 Å |
| c | 10.1263 ± 0.0004 Å |
| α | 90° |
| β | 102.53 ± 0.02° |
| γ | 90° |
| Cell volume | 3978.3 ± 0.4 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0907 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for significantly intense reflections | 0.1355 |
| Weighted residual factors for all reflections included in the refinement | 0.1551 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MOKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| 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. |
7153016.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. |
7153016.cif |
| 87727 | 2013-08-27 | cif/ Adding structures of 7153013, 7153014, 7153015, 7153016 via cif-deposit CGI script. |
7153016.cif |
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