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Information card for entry 1502215
Preview
Coordinates | 1502215.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C31 H29 N O8 |
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Calculated formula | C31 H29 N O8 |
SMILES | N1(C)[C@H]2[C@H]([C@@H](OC(=O)c3ccccc3)C[C@H](OC(=O)c3ccccc3)[C@@H]1[C@@H]2OC(=O)c1ccccc1)C(=O)OC |
Title of publication | Facile and enantiospecific syntheses of (6S,7R)-6-chloro-7-benzyloxy-, (7S)-halo-, and (7S)-hydroxy-cocaine and natural (-)-cocaine from D-(-)-ribose. |
Authors of publication | Shing, Tony K. M.; So, King H. |
Journal of publication | Organic letters |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 11 |
Pages of publication | 2916 - 2919 |
a | 9.897 ± 0.006 Å |
b | 11.401 ± 0.008 Å |
c | 24.683 ± 0.016 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2785 ± 3 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.1712 |
Residual factor for significantly intense reflections | 0.0781 |
Weighted residual factors for significantly intense reflections | 0.1676 |
Weighted residual factors for all reflections included in the refinement | 0.2127 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
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/1502215.html
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Users of the data should acknowledge the original authors of the
structural data.