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Information card for entry 1546501
Preview
| Coordinates | 1546501.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H10 Br N O |
|---|---|
| Calculated formula | C14 H10 Br N O |
| SMILES | Brc1ccc(Cc2oc3c(n2)cccc3)cc1 |
| Title of publication | Elemental Sulfur-Promoted Oxidative Rearranging Coupling between o-Aminophenols and Ketones: A Synthesis of 2-Alkyl benzoxazoles under Mild Conditions. |
| Authors of publication | Nguyen, Thanh Binh; Retailleau, Pascal |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 14 |
| Pages of publication | 3887 - 3890 |
| a | 6.6243 ± 0.0003 Å |
| b | 8.5016 ± 0.0005 Å |
| c | 10.8522 ± 0.0007 Å |
| α | 83.908 ± 0.005° |
| β | 86.04 ± 0.005° |
| γ | 82.465 ± 0.005° |
| Cell volume | 601.52 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0309 |
| Residual factor for significantly intense reflections | 0.0255 |
| Weighted residual factors for significantly intense reflections | 0.0567 |
| Weighted residual factors for all reflections included in the refinement | 0.0582 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 200755 (current) | 2017-09-12 | cif/ Updating files of 1546501 Original log message: Adding full bibliography for 1546501.cif. |
1546501.cif |
| 198556 | 2017-07-08 | cif/ Adding structures of 1546501 via cif-deposit CGI script. |
1546501.cif |
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Users of the data should acknowledge the original authors of the
structural data.