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Information card for entry 1555111
Preview
| Coordinates | 1555111.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H21 N O3 S |
|---|---|
| Calculated formula | C27 H21 N O3 S |
| SMILES | s1c2[C@H](CC(=C\C(=O)OCc3ccccc3)/Oc2nc1c1ccccc1)c1ccccc1 |
| Title of publication | A formal [4 + 2] cycloaddition of sulfur-containing alkylidene heterocycles with allenic compounds |
| Authors of publication | Dočekal, Vojtěch; Formánek, Bedřich; Císařová, Ivana; Veselý, Jan |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 18 |
| Pages of publication | 3259 |
| a | 5.7472 ± 0.0002 Å |
| b | 16.912 ± 0.0006 Å |
| c | 22.0104 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2139.34 ± 0.13 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0265 |
| Residual factor for significantly intense reflections | 0.0255 |
| Weighted residual factors for significantly intense reflections | 0.0627 |
| Weighted residual factors for all reflections included in the refinement | 0.0633 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238326 (current) | 2019-11-24 | cif/ Adding structures of 1555110, 1555111 via cif-deposit CGI script. |
1555111.cif |
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Users of the data should acknowledge the original authors of the
structural data.