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Information card for entry 4025702
Preview
Coordinates | 4025702.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2-Isopropyl-7-methyl-4-oxo-1-aza- spiro[5.5]undecane-1-carboxylic acid tert-butyl ester |
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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 |
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