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Information card for entry 1508965
Preview
| Coordinates | 1508965.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H19 Br N2 O3 S |
|---|---|
| Calculated formula | C17 H19 Br N2 O3 S |
| SMILES | Brc1ccc(N(CCCNS(=O)(=O)c2ccc(cc2)C)C=O)cc1 |
| Title of publication | A Formal Metal-Free N-Arylation via the Schmidt Reaction of Aromatic Aldehydes with an Azido Amine. |
| Authors of publication | Gu, Peiming; Sun, Jian; Kang, Xiao-Yan; Yi, Ming; Li, Xue-Qiang; Xue, Ping; Li, Rui |
| Journal of publication | Organic letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 5 |
| Pages of publication | 1124 - 1127 |
| a | 16.0215 ± 0.0015 Å |
| b | 5.7478 ± 0.0003 Å |
| c | 19.227 ± 0.006 Å |
| α | 90° |
| β | 96.725 ± 0.017° |
| γ | 90° |
| Cell volume | 1758.4 ± 0.6 Å3 |
| Cell temperature | 112 ± 19 K |
| Ambient diffraction temperature | 112 ± 19 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0437 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0778 |
| Weighted residual factors for all reflections included in the refinement | 0.0828 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1508965.cif |
| 176729 | 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. |
1508965.cif |
| 75521 | 2013-03-10 | cif/ Adding structures of 1508965 via cif-deposit CGI script. |
1508965.cif |
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Users of the data should acknowledge the original authors of the
structural data.