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Information card for entry 4032858
Preview
Coordinates | 4032858.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H28 N2 O5 |
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Calculated formula | C28 H28 N2 O5 |
SMILES | O([C@@H]1CCC[C@H](N(Cc2ccccc2)Cc2ccccc2)[C@@H]2[C@H]1O2)C(=O)c1ccc(N(=O)=O)cc1.O([C@H]1CCC[C@@H](N(Cc2ccccc2)Cc2ccccc2)[C@H]2[C@@H]1O2)C(=O)c1ccc(N(=O)=O)cc1 |
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 | 6.738 ± 0.0002 Å |
b | 9.4072 ± 0.0003 Å |
c | 19.3817 ± 0.0008 Å |
α | 99.2201 ± 0.0014° |
β | 98.4462 ± 0.0014° |
γ | 95.3839 ± 0.0018° |
Cell volume | 1190.8 ± 0.07 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0815 |
Residual factor for significantly intense reflections | 0.0656 |
Weighted residual factors for all reflections | 0.0871 |
Weighted residual factors for significantly intense reflections | 0.0729 |
Weighted residual factors for all reflections included in the refinement | 0.0707 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1205 |
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/4032858.html
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Users of the data should acknowledge the original authors of the
structural data.