Crystallography Open Database

Information card for entry 4518756

Preview

Coordinates	4518756.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 N O4
Calculated formula	C14 H17 N O4
Title of publication	Reversal and Amplification of the Enantioselectivity of Biocatalytic Desymmetrization toward Meso Heterocyclic Dicarboxamides Enabled by Rational Engineering of Amidase
Authors of publication	Ao, Yu-Fei; Hu, Hui-Juan; Zhao, Cheng-Xin; Chen, Peng; Huang, Tingting; Chen, Hui; Wang, Qi-Qiang; Wang, De-Xian; Wang, Mei-Xiang
Journal of publication	ACS Catalysis
Year of publication	2021
Pages of publication	6900 - 6907
a	10.2799 ± 0.0002 Å
b	5.2046 ± 0.0001 Å
c	12.4362 ± 0.0002 Å
α	90°
β	91.289 ± 0.001°
γ	90°
Cell volume	665.2 ± 0.02 Å³
Cell temperature	169.99 ± 0.11 K
Ambient diffraction temperature	169.99 ± 0.11 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	0.0326
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
265616 (current)	2021-05-30	cif/ Adding structures of 4518756 via cif-deposit CGI script.	4518756.cif