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Information card for entry 4036994
Preview
Coordinates | 4036994.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H22 O4 |
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Calculated formula | C13 H22 O4 |
SMILES | C1(=O)[C@@]2(CC[C@H]([C@@]2(CC(CC)(CC)O1)O)O)C.C1(=O)[C@]2(CC[C@@H]([C@]2(CC(CC)(CC)O1)O)O)C |
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 | 8.8789 ± 0.0005 Å |
b | 11.4732 ± 0.0007 Å |
c | 12.3178 ± 0.0007 Å |
α | 90° |
β | 90.436 ± 0.005° |
γ | 90° |
Cell volume | 1254.77 ± 0.13 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173.15 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0594 |
Residual factor for significantly intense reflections | 0.0389 |
Weighted residual factors for significantly intense reflections | 0.093 |
Weighted residual factors for all reflections included in the refinement | 0.0968 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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