Crystallography Open Database

Information card for entry 7130319

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Coordinates	7130319.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	S-mandelic acid L-proline (1:2)
Formula	C13 H17 N O5
Calculated formula	C13 H17 N O5
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	14.6468 ± 0.0007 Å
b	5.7771 ± 0.0002 Å
c	16.2043 ± 0.0009 Å
α	90°
β	107.386 ± 0.006°
γ	90°
Cell volume	1308.5 ± 0.11 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.1027
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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