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Information card for entry 2018819
Preview
Coordinates | 2018819.cif |
---|---|
Structure factors | 2018819.hkl |
Original IUCr paper | HTML |
Chemical name | (±)-<i>exo</i>,<i>syn</i>-(1<i>RS</i>,2<i>SR</i>,5<i>SR</i>)-8-Benzyl-2- [(<i>SR</i>)-(4-bromophenyl)(hydroxy)methyl]-8-azabicyclo[3.2.1]octan-3-one |
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Formula | C21 H22 Br N O2 |
Calculated formula | C21 H22 Br N O2 |
SMILES | [C@H]12[C@H](C(=O)C[C@H](CC1)N2Cc1ccccc1)[C@@H](c1ccc(cc1)Br)O.[C@@H]12[C@@H](C(=O)C[C@@H](CC1)N2Cc1ccccc1)[C@H](c1ccc(cc1)Br)O |
Title of publication | Relative configuration, absolute configuration and absolute structure of three isomeric 8-benzyl-2-[(4-bromophenyl)(hydroxy)methyl]-8-azabicyclo[3.2.1]octan-3-ones |
Authors of publication | Brzezinski, Krzysztof; Lazny, Ryszard; Nodzewska, Aneta; Sidorowicz, Katarzyna |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2013 |
Journal volume | 69 |
Journal issue | 3 |
Pages of publication | 303 - 306 |
a | 29.8145 ± 0.0005 Å |
b | 29.8145 ± 0.0005 Å |
c | 10.2028 ± 0.0002 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 7854.3 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 148 |
Hermann-Mauguin space group symbol | R -3 :H |
Hall space group symbol | -R 3 |
Residual factor for all reflections | 0.0435 |
Residual factor for significantly intense reflections | 0.0331 |
Weighted residual factors for significantly intense reflections | 0.077 |
Weighted residual factors for all reflections included in the refinement | 0.0814 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2018819.html
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Users of the data should acknowledge the original authors of the
structural data.