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Information card for entry 4515844
Preview
| Coordinates | 4515844.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H18 N2 O3 S |
|---|---|
| Calculated formula | C18 H18 N2 O3 S |
| SMILES | n1(c(c(c2ccccc12)C)NS(=O)(=O)c1ccc(cc1)C)C(=O)C |
| Title of publication | Delineating Physical Organic Parameters in Site-Selective C-H Functionalization of Indoles. |
| Authors of publication | Kim, Youyoung; Park, Yoonsu; Chang, Sukbok |
| Journal of publication | ACS central science |
| Year of publication | 2018 |
| Journal volume | 4 |
| Journal issue | 6 |
| Pages of publication | 768 - 775 |
| a | 17.1548 ± 0.0008 Å |
| b | 5.2806 ± 0.0002 Å |
| c | 18.3203 ± 0.0008 Å |
| α | 90° |
| β | 97.2991 ± 0.0019° |
| γ | 90° |
| Cell volume | 1646.14 ± 0.12 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0693 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1096 |
| Weighted residual factors for all reflections included in the refinement | 0.123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225944 (current) | 2019-11-10 | cif/ Adding structures of 4515844 via cif-deposit CGI script. |
4515844.cif |
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