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Information card for entry 4112400
Preview
Coordinates | 4112400.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H17 N O3 |
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Calculated formula | C13 H17 N O3 |
SMILES | O(C(=O)[C@H]1N2C(=O)CC=C[C@H]2[C@@H](CC1)C=C)C |
Title of publication | Amidopalladation of Alkoxyallenes Applied in the Synthesis of an Enantiopure 1-Ethylquinolizidine Frog Alkaloid |
Authors of publication | Sape S. Kinderman; René de Gelder; Jan H. van Maarseveen; Hans E. Schoemaker; Henk Hiemstra; Floris P. J. T. Rutjes |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2004 |
Journal volume | 126 |
Pages of publication | 4100 - 4101 |
a | 7.7451 ± 0.0005 Å |
b | 10.4763 ± 0.0006 Å |
c | 15.3434 ± 0.0006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1244.96 ± 0.12 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 4 |
Space group number | 18 |
Hermann-Mauguin space group symbol | P 2 21 21 |
Hall space group symbol | P 2bc 2 |
Residual factor for all reflections | 0.0834 |
Residual factor for significantly intense reflections | 0.0442 |
Weighted residual factors for all reflections | 0.0813 |
Weighted residual factors for significantly intense reflections | 0.073 |
Weighted residual factors for all reflections included in the refinement | 0.0813 |
Goodness-of-fit parameter for all reflections | 1.058 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
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/4112400.html
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Users of the data should acknowledge the original authors of the
structural data.