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Information card for entry 4036993
Preview
Coordinates | 4036993.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H17 Cl2 F O5 |
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Calculated formula | C21 H17 Cl2 F O5 |
SMILES | c1c(c(ccc1C(=O)O[C@H]1CC[C@]2([C@@]1(COC2=O)O)Cc1ccc(cc1)F)Cl)Cl.c1c(c(ccc1C(=O)O[C@@H]1CC[C@@]2([C@]1(COC2=O)O)Cc1ccc(cc1)F)Cl)Cl |
Title of publication | Synthesis of an Iridoid-Inspired Compound Collection and Discovery of Autophagy Inhibitors. |
Authors of publication | Schröder, Peter; Bauer, Jonathan O.; Strohmann, Carsten; Kumar, Kamal; Waldmann, Herbert |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 21 |
Pages of publication | 10242 - 10255 |
a | 6.6638 ± 0.0003 Å |
b | 6.7128 ± 0.0004 Å |
c | 23.7243 ± 0.0011 Å |
α | 83.956 ± 0.004° |
β | 87.265 ± 0.004° |
γ | 61.768 ± 0.005° |
Cell volume | 929.81 ± 0.09 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173.15 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0458 |
Residual factor for significantly intense reflections | 0.0405 |
Weighted residual factors for significantly intense reflections | 0.1044 |
Weighted residual factors for all reflections included in the refinement | 0.1077 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
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/4036993.html
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Users of the data should acknowledge the original authors of the
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