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Information card for entry 7111638
Preview
| Coordinates | 7111638.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H10 N2 O S |
|---|---|
| Calculated formula | C9 H10 N2 O S |
| SMILES | CS(C)(=C(C#N)c1ccccn1)=O |
| Title of publication | Elusive ethynyl azides: trapping by 1,3-dipolar cycloaddition and decomposition to cyanocarbenes |
| Authors of publication | Banert, Klaus; Hagedorn, Manfred; Wutke, Jens; Ecorchard, Petra; Schaarschmidt, Dieter; Lang, Heinrich |
| Journal of publication | Chemical Communications |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 23 |
| Pages of publication | 4058 |
| a | 6.9633 ± 0.0002 Å |
| b | 5.1097 ± 0.0001 Å |
| c | 13.5723 ± 0.0004 Å |
| α | 90° |
| β | 104.691 ± 0.003° |
| γ | 90° |
| Cell volume | 467.12 ± 0.02 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.025 |
| Residual factor for significantly intense reflections | 0.0233 |
| Weighted residual factors for significantly intense reflections | 0.0586 |
| Weighted residual factors for all reflections included in the refinement | 0.0594 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7111638.cif |
| 180230 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/16. |
7111638.cif |
| 96715 | 2014-01-29 | cif/ Adding structures of 7111636, 7111637, 7111638, 7111639, 7111640, 7111641, 7111642, 7111643, 7111644, 7111645, 7111646, 7111647, 7111648, 7111649, 7111650 via cif-deposit CGI script. |
7111638.cif |
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Users of the data should acknowledge the original authors of the
structural data.