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Information card for entry 4029729
Preview
Coordinates | 4029729.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C23 H26 N2 O |
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Calculated formula | C23 H26 N2 O |
SMILES | O=C1N(C)CC[C@@]21CN1[C@@H](C[C@@H]2c2ccccc2)c2ccccc2CC1.O=C1N(C)CC[C@]21CN1[C@H](C[C@H]2c2ccccc2)c2ccccc2CC1 |
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 | 20.7471 ± 0.0006 Å |
b | 7.3739 ± 0.0002 Å |
c | 12.0188 ± 0.0003 Å |
α | 90° |
β | 90.9587 ± 0.0014° |
γ | 90° |
Cell volume | 1838.46 ± 0.09 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/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0891 |
Residual factor for significantly intense reflections | 0.0501 |
Weighted residual factors for all reflections | 0.1558 |
Weighted residual factors for significantly intense reflections | 0.1161 |
Weighted residual factors for all reflections included in the refinement | 0.1558 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9724 |
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/4029729.html
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