Crystallography Open Database

Information card for entry 7224723

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Structure parameters

Formula	C13 H16 O5
Calculated formula	C13 H16 O5
SMILES	O(C)c1ccc(cc1)C(=O)C[C@@H](O)C(=O)OCC
Title of publication	Asymmetric Transfer Hydrogenation of γ-aryl α, γ-dioxo-butyric acid esters
Authors of publication	Mo, Yuanzhao; Nie, HuiFang; Lei, Yang; Zhang, Dongxu; Li, XiaoYe; Wang, QiaoFeng; zhang, shengyong
Journal of publication	RSC Adv.
Year of publication	2016
a	5.0181 ± 0.0011 Å
b	11.253 ± 0.002 Å
c	22.901 ± 0.005 Å
α	90°
β	90.618 ± 0.004°
γ	90°
Cell volume	1293.1 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0868
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1303
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224723.cif
179728	2016-03-25	cif/ Adding structures of 7224722, 7224723 via cif-deposit CGI script.	7224723.cif