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Information card for entry 4032857
Preview
Coordinates | 4032857.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H19 N O |
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Calculated formula | C14 H19 N O |
SMILES | O[C@H]1CCC[C@@H](NCc2ccccc2)C=C1.O[C@@H]1CCC[C@H](NCc2ccccc2)C=C1 |
Title of publication | Probing Competitive and Co-operative Hydroxyl and Ammonium Hydrogen-Bonding Directed Epoxidations. |
Authors of publication | Brambilla, Marta; Brennan, Méabh B; Csatayová, Kristína; Davies, Stephen G.; Fletcher, Ai M.; Kennett, Alice M. R.; Lee, James A.; Roberts, Paul M.; Russell, Angela J.; Thomson, James E. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 19 |
Pages of publication | 10297 - 10309 |
a | 5.13742 ± 0.00016 Å |
b | 9.0247 ± 0.0003 Å |
c | 13.0607 ± 0.0005 Å |
α | 90° |
β | 94.461 ± 0.003° |
γ | 90° |
Cell volume | 603.71 ± 0.04 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 4 |
Space group number | 7 |
Hermann-Mauguin space group symbol | P 1 n 1 |
Hall space group symbol | P -2yac |
Residual factor for all reflections | 0.0278 |
Residual factor for significantly intense reflections | 0.0273 |
Weighted residual factors for all reflections | 0.0691 |
Weighted residual factors for significantly intense reflections | 0.0686 |
Weighted residual factors for all reflections included in the refinement | 0.0691 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0091 |
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/4032857.html
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Users of the data should acknowledge the original authors of the
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