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Information card for entry 7243242
Preview
Coordinates | 7243242.cif |
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Original paper (by DOI) | HTML |
Common name | (S)-(1-cyclohexylethyl)ammonium (S)-2-chloromandelate' |
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Chemical name | (S)-(1-cyclohexylethyl)ammonium (S)-2-(2-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 | 6.82 ± 0.0003 Å |
b | 8.8363 ± 0.0003 Å |
c | 26.14 ± 0.0011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1575.29 ± 0.11 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0536 |
Residual factor for significantly intense reflections | 0.0393 |
Weighted residual factors for significantly intense reflections | 0.0738 |
Weighted residual factors for all reflections included in the refinement | 0.0772 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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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. |
7243242.cif |
267628 | 2021-07-18 | cif/ Adding structures of 7243242, 7243243, 7243244, 7243245, 7243246, 7243247 via cif-deposit CGI script. |
7243242.cif |
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Users of the data should acknowledge the original authors of the
structural data.