Crystallography Open Database

Information card for entry 7130318

Preview

Coordinates	7130318.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	R-mandelic acid , L-proline (1:1)
Formula	C13 H17 N O5
Calculated formula	C13 H17 N O5
SMILES	[NH2+]1CCC[C@H]1C(=O)[O-].c1ccccc1[C@@H](O)C(=O)O
Title of publication	L-proline, a resolution agent able to target both enantiomers of mandelic acid: an exciting case of stoichiometry controlled chiral resolution.
Authors of publication	Zhou, Fuli; Collard, Laurent; Robeyns, Koen; Leyssens, Tom; Shemchuk, Oleksii
Journal of publication	Chemical Communications
Year of publication	2022
a	7.8248 ± 0.0005 Å
b	7.9556 ± 0.0004 Å
c	20.968 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1305.28 ± 0.13 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
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	0.0535
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1205
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
276572 (current)	2022-07-06	cif/ Adding structures of 7130318, 7130319, 7130320 via cif-deposit CGI script.	7130318.cif