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Information card for entry 1518429
Preview
| Coordinates | 1518429.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H25 N O2 S2 |
|---|---|
| Calculated formula | C29 H25 N O2 S2 |
| SMILES | S(=O)(=O)(n1c(c(Sc2ccc(cc2)C)c2cc(ccc12)C)c1ccccc1)c1ccc(cc1)C |
| Title of publication | Oxidative nucleophilic cyclization of 2-alkynylanilines with thiophenols under metal-free conditions. |
| Authors of publication | Han, Dandan; Li, Zhiming; Fan, Renhua |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 24 |
| Pages of publication | 6508 - 6511 |
| a | 11.2483 ± 0.0013 Å |
| b | 12.9991 ± 0.0015 Å |
| c | 18.089 ± 0.002 Å |
| α | 99.988 ± 0.002° |
| β | 99.239 ± 0.002° |
| γ | 102.072 ± 0.002° |
| Cell volume | 2493.5 ± 0.5 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.0691 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1486 |
| Weighted residual factors for all reflections included in the refinement | 0.1778 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518429.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. |
1518429.cif |
| 131525 | 2015-02-08 | cif/ Updating files of 1518429 Original log message: Adding full bibliography for 1518429.cif. |
1518429.cif |
| 128697 | 2014-12-13 | cif/ Adding structures of 1518429 via cif-deposit CGI script. |
1518429.cif |
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Users of the data should acknowledge the original authors of the
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