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Information card for entry 4087962
Preview
Coordinates | 4087962.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 10a in manuscript |
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Formula | C28 H17 B F15 N O2 |
Calculated formula | C28 H17 B F15 N O2 |
SMILES | [N+](=C1OC(=C\B(c2c(c(c(c(c2F)F)F)F)F)(c2c(c(c(c(c2F)F)F)F)F)c2c(c(c(c(c2F)F)F)F)F)\CO1)(C(C)C)C(C)C |
Title of publication | Pathways to Functionalized Heterocycles: Propargyl Rearrangement using B(C6F5)3 |
Authors of publication | Wilkins, Lewis C.; Wieneke, Philipp; Newman, Paul D.; Kariuki, Benson M.; Rominger, Frank; Hashmi, A. Stephen K.; Hansmann, Max M.; Melen, Rebecca L. |
Journal of publication | Organometallics |
Year of publication | 2015 |
Journal volume | 34 |
Journal issue | 21 |
Pages of publication | 5298 |
a | 8.3006 ± 0.0006 Å |
b | 12.1237 ± 0.0008 Å |
c | 14.8933 ± 0.001 Å |
α | 99.1451 ± 0.0017° |
β | 98.9427 ± 0.0016° |
γ | 107.239 ± 0.0016° |
Cell volume | 1380.26 ± 0.16 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0638 |
Residual factor for significantly intense reflections | 0.0468 |
Weighted residual factors for significantly intense reflections | 0.1113 |
Weighted residual factors for all reflections included in the refinement | 0.12 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
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/4087962.html
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Users of the data should acknowledge the original authors of the
structural data.