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Information card for entry 1558006
Preview
Coordinates | 1558006.cif |
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Original paper (by DOI) | HTML |
Formula | C13 H17 N O3 S2 |
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Calculated formula | C13 H17 N O3 S2 |
SMILES | S1[C@@H]2[C@@H]3O[C@H]([C@@H]2SC1)[C@@H]1[C@H]3C(=O)N(C1=O)CCCC |
Title of publication | 2,6-exo-8,12-exo-10-Butyl-13-oxa-3,5-dithia-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione |
Authors of publication | Aitken, R. Alan; Fotherby, Fiona M.; Slawin, Alexandra M. Z. |
Journal of publication | Molbank |
Year of publication | 2020 |
Journal volume | 2020 |
Journal issue | 2 |
Pages of publication | M1123 |
a | 4.7803 ± 0.0002 Å |
b | 25.1943 ± 0.0014 Å |
c | 11.434 ± 0.0006 Å |
α | 90° |
β | 92.369 ± 0.005° |
γ | 90° |
Cell volume | 1375.89 ± 0.12 Å3 |
Cell temperature | 173 K |
Ambient diffraction temperature | 173 K |
Number of distinct elements | 5 |
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 | 0.0556 |
Residual factor for significantly intense reflections | 0.0463 |
Weighted residual factors for significantly intense reflections | 0.1332 |
Weighted residual factors for all reflections included in the refinement | 0.1406 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
251753 (current) | 2020-05-05 | cif/ Adding structures of 1558006 via cif-deposit CGI script. |
1558006.cif |
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Users of the data should acknowledge the original authors of the
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