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Information card for entry 4037029
Preview
| Coordinates | 4037029.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H11 N O2 S |
|---|---|
| Calculated formula | C9 H11 N O2 S |
| SMILES | S1C(=O)C=CC\1=C1\OCC(N1)(C)C |
| Title of publication | Synthesis, Structure, and Unusual Reactivity of a Stable 3-(Oxazolidin-2-ylidene)thiophen-2-one. |
| Authors of publication | Aitken, R. Alan; Harper, Andrew D.; Slawin, Alexandra M. Z. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 21 |
| Pages of publication | 10527 - 10531 |
| a | 5.641 ± 0.002 Å |
| b | 8.206 ± 0.003 Å |
| c | 10.243 ± 0.004 Å |
| α | 90° |
| β | 94.7605 ± 0.001° |
| γ | 90° |
| Cell volume | 472.5 ± 0.3 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0419 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.1034 |
| Weighted residual factors for all reflections included in the refinement | 0.1038 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 235585 (current) | 2019-11-23 | cif/ Adding structures of 4037029 via cif-deposit CGI script. |
4037029.cif |
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Users of the data should acknowledge the original authors of the
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