Crystallography Open Database

Information card for entry 4518757

Preview

Coordinates	4518757.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H34 N2 O8
Calculated formula	C28 H34 N2 O8
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	7.999 ± 0.0002 Å
b	14.9431 ± 0.0003 Å
c	11.0324 ± 0.0002 Å
α	90°
β	95.829 ± 0.002°
γ	90°
Cell volume	1311.88 ± 0.05 Å³
Cell temperature	170.01 ± 0.1 K
Ambient diffraction temperature	170.01 ± 0.1 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	0.0335
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.0779
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation probe	x-ray
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
265617 (current)	2021-05-30	cif/ Adding structures of 4518757 via cif-deposit CGI script.	4518757.cif