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Information card for entry 4026249
Preview
Coordinates | 4026249.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (7R,8S)-8-((R)-1-((tert-butyldimethylsilyl)oxy)ethyl) -1-azabicyclo[5.2.0]nonane-9-thione |
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Formula | C16 H31 N O S Si |
Calculated formula | C16 H31 N O S Si |
SMILES | [Si](O[C@@H]([C@H]1C(=S)N2[C@@H]1CCCCC2)C)(C(C)(C)C)(C)C |
Title of publication | Ring-Expanded Bicyclic β-Lactams: A Structure-Chiroptical Properties Relationship Investigation by Experiment and Calculations |
Authors of publication | Magdalena Woźnica; Aleksandra Butkiewicz; Aneta Grzywacz; Patrycja Kowalska; Marek Masnyk; Karol Michalak; Roman Luboradzki; Filipp Furche; Holger Kruse; Stefan Grimme; Jadwiga Frelek |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2011 |
Journal volume | 76 |
Pages of publication | 3306 - 3319 |
a | 7.2558 ± 0.0002 Å |
b | 11.0858 ± 0.0004 Å |
c | 12.0016 ± 0.0004 Å |
α | 90° |
β | 100.819 ± 0.002° |
γ | 90° |
Cell volume | 948.21 ± 0.05 Å3 |
Cell temperature | 100 ± 1 K |
Ambient diffraction temperature | 100 ± 1 K |
Number of distinct elements | 6 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0604 |
Residual factor for significantly intense reflections | 0.0521 |
Weighted residual factors for significantly intense reflections | 0.1014 |
Weighted residual factors for all reflections included in the refinement | 0.1082 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
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/4026249.html
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Users of the data should acknowledge the original authors of the
structural data.