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Information card for entry 1516813
Preview
| Coordinates | 1516813.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H14 N2 O3 |
|---|---|
| Calculated formula | C13 H14 N2 O3 |
| SMILES | O=C1N(N=C([C@]1(C(=O)Oc1ccccc1)C)C)C |
| 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 | 6.2771 ± 0.001 Å |
| b | 11.7706 ± 0.0018 Å |
| c | 8.7028 ± 0.0013 Å |
| α | 90° |
| β | 97.826 ± 0.005° |
| γ | 90° |
| Cell volume | 637.02 ± 0.17 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 significantly intense reflections | 0.0482 |
| Weighted residual factors for all reflections included in the refinement | 0.1307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.342 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516813.cif |
| 121564 | 2014-08-08 | cif/ Updating files of 1516812, 1516813, 1516814, 1516815 Original log message: Adding full bibliography for 1516812--1516815.cif. |
1516813.cif |
| 118973 | 2014-07-04 | cif/ Adding structures of 1516812, 1516813, 1516814, 1516815 via cif-deposit CGI script. |
1516813.cif |
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Users of the data should acknowledge the original authors of the
structural data.