Crystallography Open Database

Information card for entry 7243246

Preview

Coordinates	7243246.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(S)-(1-cyclohexylethyl)ammonium (R,S)-2-chloromandelate
Chemical name	(S)-(1-cyclohexylethyl)ammonium (R,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	24.2266 ± 0.0008 Å
b	10.0661 ± 0.0008 Å
c	13.3665 ± 0.0008 Å
α	90°
β	92.533 ± 0.001°
γ	90°
Cell volume	3256.5 ± 0.3 Å³
Cell temperature	119 ± 2 K
Ambient diffraction temperature	119 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0526
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.11
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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.	7243246.cif
267628	2021-07-18	cif/ Adding structures of 7243242, 7243243, 7243244, 7243245, 7243246, 7243247 via cif-deposit CGI script.	7243246.cif