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Information card for entry 4036815
Preview
Coordinates | 4036815.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H17 Br O4 |
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Calculated formula | C22 H17 Br O4 |
SMILES | Brc1ccc(C(=O)O[C@@H](c2c(cc3c(c2)OCO3)C2(CC2)C=C)C#C)cc1 |
Title of publication | Formal Synthesis of Gracilamine Using Rh(I)-Catalyzed [3 + 2 + 1] Cycloaddition of 1-Yne-Vinylcyclopropanes and CO. |
Authors of publication | Bose, Sritama; Yang, Jun; Yu, Zhi-Xiang |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 15 |
Pages of publication | 6757 - 6765 |
a | 12.49463 ± 0.00006 Å |
b | 6.03595 ± 0.00005 Å |
c | 12.70711 ± 0.00006 Å |
α | 90° |
β | 99.5432 ± 0.0005° |
γ | 90° |
Cell volume | 945.069 ± 0.01 Å3 |
Cell temperature | 180 ± 0.1 K |
Ambient diffraction temperature | 180 ± 0.1 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0261 |
Residual factor for significantly intense reflections | 0.026 |
Weighted residual factors for significantly intense reflections | 0.0684 |
Weighted residual factors for all reflections included in the refinement | 0.0684 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/4036815.html
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