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Information card for entry 4029966
Preview
Coordinates | 4029966.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H32 O7 |
---|---|
Calculated formula | C22 H32 O7 |
SMILES | O1[C@@]2(O)[C@H](O)CC[C@]34O[C@@H]([C@H](O3)C[C@@H]([C@H]24)C2=C1CC[C@H](O)C2=O)CCCCCC.O1[C@]2(O)[C@@H](O)CC[C@@]34O[C@H]([C@@H](O3)C[C@H]([C@@H]24)C2=C1CC[C@@H](O)C2=O)CCCCCC |
Title of publication | Total synthesis of the proposed structure of trichodermatide a. |
Authors of publication | Myers, Eddie; Herrero-Gómez, Elena; Albrecht, Irina; Lachs, Jennifer; Mayer, Peter; Hanni, Matti; Ochsenfeld, Christian; Trauner, Dirk |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 20 |
Pages of publication | 9812 - 9817 |
a | 5.1037 ± 0.0003 Å |
b | 12.7494 ± 0.0007 Å |
c | 31.1738 ± 0.0017 Å |
α | 90° |
β | 92.531 ± 0.003° |
γ | 90° |
Cell volume | 2026.5 ± 0.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 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 | 0.1762 |
Residual factor for significantly intense reflections | 0.0625 |
Weighted residual factors for significantly intense reflections | 0.106 |
Weighted residual factors for all reflections included in the refinement | 0.1292 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.939 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4029966.html
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Users of the data should acknowledge the original authors of the
structural data.