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Information card for entry 1515473
Preview
| Coordinates | 1515473.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H21 N3 O2 S |
|---|---|
| Calculated formula | C18 H21 N3 O2 S |
| SMILES | Cc1ccc(cc1)S(=O)(=O)N[C@H](CCC)c1cnc2ccccn12 |
| Title of publication | Asymmetric organocatalytic [3 + 2]-annulation strategy for the synthesis of N-fused heteroaromatic compounds |
| Authors of publication | Albrecht, Łukasz; Albrecht, Anna; Ransborg, Lars Krogager; Jørgensen, Karl Anker |
| Journal of publication | Chemical Science |
| Year of publication | 2011 |
| Journal volume | 2 |
| Journal issue | 7 |
| Pages of publication | 1273 |
| a | 7.7381 ± 0.0004 Å |
| b | 7.317 ± 0.0004 Å |
| c | 14.5532 ± 0.0008 Å |
| α | 90° |
| β | 91.323 ± 0.002° |
| γ | 90° |
| Cell volume | 823.78 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0243 |
| Residual factor for significantly intense reflections | 0.0239 |
| Weighted residual factors for significantly intense reflections | 0.0652 |
| Weighted residual factors for all reflections included in the refinement | 0.0656 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation probe | x-ray |
| 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. |
1515473.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. |
1515473.cif |
| 111823 | 2014-04-28 | cif/ Adding structures of 1515473 via cif-deposit CGI script. |
1515473.cif |
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Users of the data should acknowledge the original authors of the
structural data.