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Information card for entry 1516815
Preview
Coordinates | 1516815.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H18 N2 O3 |
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Calculated formula | C19 H18 N2 O3 |
SMILES | O(c1n(nc(c1Cc1ccccc1)C)C)C(=O)Oc1ccccc1 |
Title of publication | Catalyst selective and regiodivergent O- to C- or N-carboxyl transfer of pyrazolyl carbonates: synthetic and computational studies |
Authors of publication | Gould, Eoin; Walden, Daniel M.; Kasten, Kevin; Johnston, Ryne C.; Wu, Jiufeng; Slawin, Alexandra M. Z.; Mustard, Thomas J. L.; Johnston, Brittany; Davies, Tony; Ha-Yeon Cheong, Paul; Smith, Andrew D. |
Journal of publication | Chemical Science |
Year of publication | 2014 |
Journal volume | 5 |
Journal issue | 9 |
Pages of publication | 3651 |
a | 5.504 ± 0.004 Å |
b | 26.45 ± 0.014 Å |
c | 11.354 ± 0.006 Å |
α | 90° |
β | 94.55 ± 0.016° |
γ | 90° |
Cell volume | 1647.7 ± 1.7 Å3 |
Cell temperature | 173 K |
Ambient diffraction temperature | 173 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for significantly intense reflections | 0.0949 |
Weighted residual factors for all reflections included in the refinement | 0.3124 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.133 |
Diffraction radiation wavelength | 1.54187 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1516815.html
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