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Information card for entry 1506572
Preview
Coordinates | 1506572.cif |
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Original paper (by DOI) | HTML |
Formula | C12 H19 N O4 |
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Calculated formula | C12 H19 N O4 |
SMILES | O=C1O[C@]2(CC(=NO[C@@H]2O)CCCCC1)CC.O=C1O[C@@]2(CC(=NO[C@H]2O)CCCCC1)CC |
Title of publication | Unique Michael addition-initiated domino reaction for the stereoselective synthesis of functionalized macrolactones from alpha-nitroketones in water. |
Authors of publication | Giorgi, Giorgio; Miranda, Sonia; López-Alvarado, Pilar; Avendaño, Carmen; Rodriguez, Jean; Menéndez, J Carlos |
Journal of publication | Organic letters |
Year of publication | 2005 |
Journal volume | 7 |
Journal issue | 11 |
Pages of publication | 2197 - 2200 |
a | 10.687 ± 0.002 Å |
b | 7.678 ± 0.0015 Å |
c | 28.81 ± 0.006 Å |
α | 90° |
β | 96.29 ± 0.03° |
γ | 90° |
Cell volume | 2349.8 ± 0.8 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | I 1 2/a 1 |
Hall space group symbol | -I 2ya |
Residual factor for all reflections | 0.2185 |
Residual factor for significantly intense reflections | 0.0919 |
Weighted residual factors for all reflections | 0.2781 |
Weighted residual factors for significantly intense reflections | 0.1988 |
Goodness-of-fit parameter for all reflections | 1.076 |
Goodness-of-fit parameter for significantly intense reflections | 1.529 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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