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Information card for entry 4029728
Preview
Coordinates | 4029728.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H16 N2 O6 |
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Calculated formula | C13 H16 N2 O6 |
SMILES | O=C(OC)[C@@]1([C@H](c2cocc2)CN(=O)=O)C(=O)N(CC1)C.O=C(OC)[C@]1([C@@H](c2cocc2)CN(=O)=O)C(=O)N(CC1)C |
Title of publication | Stereoselective, nitro-Mannich/lactamisation cascades for the direct synthesis of heavily decorated 5-nitropiperidin-2-ones and related heterocycles. |
Authors of publication | Jakubec, Pavol; Cockfield, Dane M.; Helliwell, Madeleine; Raftery, James; Dixon, Darren J. |
Journal of publication | Beilstein journal of organic chemistry |
Year of publication | 2012 |
Journal volume | 8 |
Pages of publication | 567 - 578 |
a | 6.6527 ± 0.0001 Å |
b | 14.3997 ± 0.0002 Å |
c | 14.2861 ± 0.0002 Å |
α | 90° |
β | 91.7612 ± 0.0006° |
γ | 90° |
Cell volume | 1367.92 ± 0.03 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 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 | 0.0502 |
Residual factor for significantly intense reflections | 0.0356 |
Weighted residual factors for all reflections | 0.0865 |
Weighted residual factors for significantly intense reflections | 0.0814 |
Weighted residual factors for all reflections included in the refinement | 0.0865 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9401 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4029728.html
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