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Information card for entry 4106729
Preview
Coordinates | 4106729.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H17 Cl F6 N10 O4 |
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Calculated formula | C15 H17 Cl F6 N10 O4 |
SMILES | Cl[C@H]1[C@]2(NC(=[NH+]C2)N)[C@H](C(=O)CNC(=O)C(F)(F)F)[C@H]([C@@H]1CN=N#N)CN=N#N.FC(F)(F)C(=O)[O-].Cl[C@@H]1[C@@]2(NC(=[NH+]C2)N)[C@@H](C(=O)CNC(=O)C(F)(F)F)[C@@H]([C@H]1CN=N#N)CN=N#N.FC(F)(F)C(=O)[O-] |
Title of publication | Scalable, Stereocontrolled Total Syntheses of (\±)-Axinellamines A and B |
Authors of publication | Shun Su; Rodrigo A. Rodriguez; Phil S. Baran |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 13922 - 13925 |
a | 7.6055 ± 0.001 Å |
b | 21.324 ± 0.003 Å |
c | 14.1065 ± 0.0018 Å |
α | 90° |
β | 98.636 ± 0.002° |
γ | 90° |
Cell volume | 2261.8 ± 0.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0531 |
Residual factor for significantly intense reflections | 0.0411 |
Weighted residual factors for significantly intense reflections | 0.096 |
Weighted residual factors for all reflections included in the refinement | 0.1027 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
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/4106729.html
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Users of the data should acknowledge the original authors of the
structural data.