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Information card for entry 1553880
Preview
| Coordinates | 1553880.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H8 Cl N O2 |
|---|---|
| Calculated formula | C10 H8 Cl N O2 |
| SMILES | Clc1c(OC)ccc(c1)c1nocc1 |
| Title of publication | Calcium-mediated one-pot preparation of isoxazoles with deuterium incorporation |
| Authors of publication | Ledovskaya, Maria S.; Rodygin, Konstantin S.; Ananikov, Valentine P. |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 2 |
| Pages of publication | 226 |
| a | 3.8516 ± 0.0002 Å |
| b | 11.2844 ± 0.0004 Å |
| c | 21.4208 ± 0.0008 Å |
| α | 90° |
| β | 89.074 ± 0.003° |
| γ | 90° |
| Cell volume | 930.89 ± 0.07 Å3 |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.058 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 236116 (current) | 2019-11-24 | cif/ Adding structures of 1553880 via cif-deposit CGI script. |
1553880.cif |
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Users of the data should acknowledge the original authors of the
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