Crystallography Open Database

Information card for entry 1570103

Preview

Coordinates	1570103.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H23 N2 O6
Calculated formula	C23 H22 N2 O6
SMILES	N(c1ccc(cc1)CCC(=O)O)C1=C(Nc2ccc(cc2)CCC(=O)O)C(=O)CC1=O
Title of publication	Unlocking mild-condition benzene ring contraction using nonheme diiron <i>N</i>-oxygenase.
Authors of publication	Guo, Yuan-Yang; Tian, Ze-Hua; Ma, ChunHua; Han, Yu-Chen; Bai, DaChang; Jiang, ZhiYong
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	42
Pages of publication	11907 - 11913
a	15.6195 ± 0.0003 Å
b	5.8808 ± 0.0001 Å
c	22.113 ± 0.0004 Å
α	90°
β	106.446 ± 0.002°
γ	90°
Cell volume	1948.09 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0557
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
287299 (current)	2023-11-06	cif/ Updating files of 1570103, 1570104 Original log message: Adding full bibliography for 1570103--1570104.cif.	1570103.cif
286934	2023-10-13	cif/ Adding structures of 1570103, 1570104 via cif-deposit CGI script.	1570103.cif