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Information card for entry 4026494
Preview
Coordinates | 4026494.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C11 H14 Br N O3 |
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Calculated formula | C11 H14 Br N O3 |
SMILES | O1C(O[C@@H]2C(=C[C@H]([C@@H]([C@H]12)O)CC#N)Br)(C)C |
Title of publication | A Chemoenzymatic Total Synthesis of (+)-Clividine |
Authors of publication | Lorenzo V. White; Brett D. Schwartz; Martin G. Banwell; Anthony C. Willis |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2011 |
Journal volume | 76 |
Pages of publication | 6250 - 6257 |
a | 10.0349 ± 0.0003 Å |
b | 5.879 ± 0.0001 Å |
c | 11.4499 ± 0.0003 Å |
α | 90° |
β | 113.627 ± 0.0015° |
γ | 90° |
Cell volume | 618.87 ± 0.03 Å3 |
Cell temperature | 200 K |
Ambient diffraction temperature | 200 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0261 |
Residual factor for significantly intense reflections | 0.0249 |
Weighted residual factors for all reflections | 0.0651 |
Weighted residual factors for significantly intense reflections | 0.0641 |
Weighted residual factors for all reflections included in the refinement | 0.0651 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0093 |
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/4026494.html
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