Crystallography Open Database

Information card for entry 1547871

Preview

Coordinates	1547871.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H24 N4 O S
Calculated formula	C19 H24 N4 O S
SMILES	S1c2c(N(c3c1cc(N(C)C)cc3)C(=O)N(C)C)ccc(N(C)C)c2
Title of publication	Deformylation reaction-based probe for <i>in vivo</i> imaging of HOCl.
Authors of publication	Wei, Peng; Yuan, Wei; Xue, Fengfeng; Zhou, Wei; Li, Ruohan; Zhang, Datong; Yi, Tao
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	2
Pages of publication	495 - 501
a	5.9414 ± 0.0011 Å
b	15.879 ± 0.003 Å
c	19.207 ± 0.004 Å
α	90°
β	94.096 ± 0.003°
γ	90°
Cell volume	1807.4 ± 0.6 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
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	0.0791
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.0991
Weighted residual factors for all reflections included in the refinement	0.1139
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
228722 (current)	2019-11-17	cif/ Updating files of 1547871, 1547872 Original log message: Adding full bibliography for 1547871--1547872.cif.	1547871.cif
202587	2017-11-04	cif/ Adding structures of 1547871, 1547872 via cif-deposit CGI script.	1547871.cif