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Information card for entry 4027445
Preview
Coordinates | 4027445.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H21 N O5 |
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Calculated formula | C16 H21 N O5 |
SMILES | C1CCC2=C3[C@](CC2)(C[C@@H](C(=O)N13)CC(=O)O)C(=O)OCC.C1CCC2=C3[C@@](CC2)(C[C@H](C(=O)N13)CC(=O)O)C(=O)OCC |
Title of publication | Assembly of Four Diverse Heterocyclic Libraries Enabled by Prins Cyclization, Au-Catalyzed Enyne Cycloisomerization, and Automated Amide Synthesis |
Authors of publication | Jiayue Cui; David I. Chai; Christopher Miller; Jason Hao; Christopher Thomas; JingQi Wang; Karl A. Scheidt; Sergey A. Kozmin |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 7435 - 7470 |
a | 10.503 ± 0.003 Å |
b | 12.281 ± 0.003 Å |
c | 11.173 ± 0.003 Å |
α | 90° |
β | 100.114 ± 0.005° |
γ | 90° |
Cell volume | 1418.8 ± 0.7 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 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 | 0.114 |
Residual factor for significantly intense reflections | 0.0568 |
Weighted residual factors for significantly intense reflections | 0.0905 |
Weighted residual factors for all reflections included in the refinement | 0.1034 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.745 |
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/4027445.html
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