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Information card for entry 1552157
Preview
| Coordinates | 1552157.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H22 O |
|---|---|
| Calculated formula | C17 H22 O |
| SMILES | c1c(ccc2ccccc12)C(C)(C)C(C)(C)CO |
| Title of publication | Reversal of reaction type selectivity by Lewis acid coordination: the ortho photocycloaddition of 1- and 2-naphthaldehyde |
| Authors of publication | Stegbauer, Simone; Jeremias, Noah; Jandl, Christian; Bach, Thorsten |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 31.0922 ± 0.0006 Å |
| b | 11.7199 ± 0.0002 Å |
| c | 7.596 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2767.96 ± 0.08 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0475 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1138 |
| Weighted residual factors for all reflections included in the refinement | 0.1193 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217440 (current) | 2019-08-07 | cif/ Adding structures of 1552157 via cif-deposit CGI script. |
1552157.cif |
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