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Information card for entry 4025702
Preview
| Coordinates | 4025702.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-Isopropyl-7-methyl-4-oxo-1-aza- spiro[5.5]undecane-1-carboxylic acid tert-butyl ester |
|---|---|
| Formula | C19 H33 N O3 |
| Calculated formula | C19 H33 N O3 |
| SMILES | O=C1C[C@@]2(N([C@H](C1)C(C)C)C(=O)OC(C)(C)C)[C@H](CCCC2)C.O=C1C[C@]2(N([C@@H](C1)C(C)C)C(=O)OC(C)(C)C)[C@@H](CCCC2)C |
| Title of publication | [2 + 2] Photochemical Cycloaddition/Ring Opening of 6-Alkenyl-2,3-dihydro-4-pyridones |
| Authors of publication | James J. Sahn; Daniel L. Comins |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Pages of publication | 6728 - 6731 |
| a | 9.2852 ± 0.0003 Å |
| b | 10.9825 ± 0.0004 Å |
| c | 18.1638 ± 0.0006 Å |
| α | 90° |
| β | 92.663 ± 0.002° |
| γ | 90° |
| Cell volume | 1850.25 ± 0.11 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0497 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0915 |
| Weighted residual factors for all reflections included in the refinement | 0.0971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4025702.cif |
| 178436 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/57. |
4025702.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025702.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025702.cif |
| 11507 | 2011-02-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4025702 via cif-deposit CGI script. |
4025702.cif |
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