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Information card for entry 1520294
Preview
| Coordinates | 1520294.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H10 Cl N |
|---|---|
| Calculated formula | C7 H10 Cl N |
| SMILES | [Cl-].[nH+]1c(C)cccc1C |
| Title of publication | Hydrogen-bond-assisted organocatalytic acetalization of secondary alcohols: experimental and theoretical studies. |
| Authors of publication | Rumyantsev, Misha; Sitnikov, Nikolay S.; Somov, Nikolay V. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2015 |
| Journal volume | 119 |
| Journal issue | 18 |
| Pages of publication | 4108 - 4117 |
| a | 7.3965 ± 0.0003 Å |
| b | 14.3362 ± 0.0004 Å |
| c | 14.5021 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1537.77 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0444 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.1077 |
| Weighted residual factors for all reflections included in the refinement | 0.1117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 138012 (current) | 2015-06-04 | cif/ Adding structures of 1520294 via cif-deposit CGI script. |
1520294.cif |
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Users of the data should acknowledge the original authors of the
structural data.