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Information card for entry 4027332
Preview
Coordinates | 4027332.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H19 N3 O4 |
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Calculated formula | C18 H19 N3 O4 |
SMILES | C1(=O)[C@H]([C@@H]([C@@H](c2ccccn2)N1c1ccc(cc1)OC)N(=O)=O)CC.C1(=O)[C@@H]([C@H]([C@H](c2ccccn2)N1c1ccc(cc1)OC)N(=O)=O)CC |
Title of publication | Stereoselective Synthesis of Densely Functionalized Pyrrolidin-2-ones by a Conjugate Addition/Nitro-Mannich/Lactamization Reaction |
Authors of publication | James C. Anderson; Lisa R. Horsfall; Andreas S. Kalogirou; Matthew R. Mills; Gregory J. Stepney; Graham J. Tizzard |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 6186 - 6198 |
a | 12.6533 ± 0.0008 Å |
b | 15.8418 ± 0.0002 Å |
c | 8.8587 ± 0.0001 Å |
α | 90° |
β | 105.971 ± 0.008° |
γ | 90° |
Cell volume | 1707.19 ± 0.13 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 | 0.09 |
Residual factor for significantly intense reflections | 0.0739 |
Weighted residual factors for significantly intense reflections | 0.2028 |
Weighted residual factors for all reflections included in the refinement | 0.2354 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
Diffraction radiation wavelength | 1.54187 Å |
Diffraction radiation type | CuKα |
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/4027332.html
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