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Information card for entry 1564660
Preview
| Coordinates | 1564660.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H29 Cl N4 O |
|---|---|
| Calculated formula | C31 H29 Cl N4 O |
| SMILES | Clc1cc(CC(c2nnn(n2)C(C)(C)c2ccccc2)C(O)(c2ccccc2)c2ccccc2)ccc1 |
| Title of publication | Flash Chemistry Enables High Productivity Metalation-Substitution of 5-Alkyltetrazoles |
| Authors of publication | Wong, Jeff Yuk Fung; Thomson, Christopher; Vilela, Filipe; Barker, Graeme |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 17.7597 ± 0.0007 Å |
| b | 14.3832 ± 0.0005 Å |
| c | 10.4096 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2659.04 ± 0.17 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0749 |
| Residual factor for significantly intense reflections | 0.0735 |
| Weighted residual factors for significantly intense reflections | 0.1876 |
| Weighted residual factors for all reflections included in the refinement | 0.1885 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.195 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 269157 (current) | 2021-09-16 | cif/ Adding structures of 1564660 via cif-deposit CGI script. |
1564660.cif |
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