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Information card for entry 4033197
Preview
| Coordinates | 4033197.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H10 Br N O3 |
|---|---|
| Calculated formula | C16 H10 Br N O3 |
| SMILES | C1(=O)C2(c3ccccc3N1)Cc1cccc(c1C(=O)O2)Br |
| Title of publication | Thermal Hetero-Diels-Alder Reaction of Benzocyclobutenones with Isatins To Form 2-Oxindole Spirolactones. |
| Authors of publication | Wurm, Thomas; Turnbull, Ben W. H.; Ambler, Brett R.; Krische, Michael J. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 24 |
| Pages of publication | 13751 - 13755 |
| a | 10.7578 ± 0.0012 Å |
| b | 8.1502 ± 0.0009 Å |
| c | 16.2547 ± 0.0016 Å |
| α | 90° |
| β | 103.833 ± 0.005° |
| γ | 90° |
| Cell volume | 1383.8 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| 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 | 0.0626 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1051 |
| Weighted residual factors for all reflections included in the refinement | 0.1145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 204814 (current) | 2018-01-06 | cif/ Updating files of 4033197 Original log message: Adding full bibliography for 4033197.cif. |
4033197.cif |
| 203456 | 2017-11-23 | cif/ Adding structures of 4033197 via cif-deposit CGI script. |
4033197.cif |
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Users of the data should acknowledge the original authors of the
structural data.