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Information card for entry 4107175
Preview
Coordinates | 4107175.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C36 H43 N O10 S |
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Calculated formula | C36 H43 N O10 S |
SMILES | S(c1c(N(C(=O)[C@@H]2[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H](C(=O)OC)[C@@H]2c2cc(OC)c(OC)cc2)C(=O)OC(C)(C)C)cccc1)C.S(c1c(N(C(=O)[C@H]2[C@H](c3cc(OC)c(OC)c(OC)c3)[C@H](C(=O)OC)[C@H]2c2cc(OC)c(OC)cc2)C(=O)OC(C)(C)C)cccc1)C |
Title of publication | Total Synthesis and Structural Revision of the Piperarborenines via Sequential Cyclobutane C-H Arylation |
Authors of publication | Will R. Gutekunst; Phil S. Baran |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 19076 - 19079 |
a | 19.0063 ± 0.0005 Å |
b | 9.0198 ± 0.0003 Å |
c | 20.7729 ± 0.0006 Å |
α | 90° |
β | 100.566 ± 0.002° |
γ | 90° |
Cell volume | 3500.78 ± 0.18 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 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 | 0.1209 |
Residual factor for significantly intense reflections | 0.0775 |
Weighted residual factors for significantly intense reflections | 0.2103 |
Weighted residual factors for all reflections included in the refinement | 0.2474 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
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/4107175.html
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Users of the data should acknowledge the original authors of the
structural data.