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Information card for entry 7243244
Preview
| Coordinates | 7243244.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (R)-(1-cyclohexylethyl)ammonium (S)-4-chloromandelate' |
|---|---|
| Chemical name | (R)-(1-cyclohexylethyl)ammonium (S)-2-(4-chlorophenyl)-2-hydroxyacetate |
| Formula | C16 H24 Cl N O3 |
| Calculated formula | C16 H24 Cl N O3 |
| Title of publication | A bug in enantiomer separation: double salt formation ‒ diastereomeric and double salt structures of 1-cyclohexylethylammonium 2- and 4-chloromandelate |
| Authors of publication | Bereczki, Laura; Zodge, Amit; Kőrösi, Márton; Holczbauer, Tamás; De, Sourav; Székely, Edit; Bombicz, Petra |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 31 |
| Pages of publication | 5367 - 5376 |
| a | 10.464 ± 0.0006 Å |
| b | 10.4673 ± 0.0007 Å |
| c | 29.8915 ± 0.0016 Å |
| α | 90° |
| β | 96.843 ± 0.003° |
| γ | 90° |
| Cell volume | 3250.7 ± 0.3 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0974 |
| Residual factor for significantly intense reflections | 0.0908 |
| Weighted residual factors for significantly intense reflections | 0.1842 |
| Weighted residual factors for all reflections included in the refinement | 0.1879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.136 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 268671 (current) | 2021-09-06 | cif/ Updating files of 7243242, 7243243, 7243244, 7243245, 7243246, 7243247 Original log message: Adding full bibliography for 7243242--7243247.cif. |
7243244.cif |
| 267628 | 2021-07-18 | cif/ Adding structures of 7243242, 7243243, 7243244, 7243245, 7243246, 7243247 via cif-deposit CGI script. |
7243244.cif |
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Users of the data should acknowledge the original authors of the
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