Crystallography Open Database

Information card for entry 1570104

Preview

Coordinates	1570104.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H11 N2 O2
Calculated formula	C17 H14 N2 O2
SMILES	O=C1C(=C(Nc2ccccc2)C(=O)C1)Nc1ccccc1
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	13.949 ± 0.0003 Å
b	7.204 ± 0.0001 Å
c	13.9933 ± 0.0002 Å
α	90°
β	93.396 ± 0.002°
γ	90°
Cell volume	1403.7 ± 0.04 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0801
Residual factor for significantly intense reflections	0.0716
Weighted residual factors for significantly intense reflections	0.2156
Weighted residual factors for all reflections included in the refinement	0.223
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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.	1570104.cif
286934	2023-10-13	cif/ Adding structures of 1570103, 1570104 via cif-deposit CGI script.	1570104.cif