Crystallography Open Database

Information card for entry 1547872

Preview

Coordinates	1547872.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 N3 O S
Calculated formula	C17 H19 N3 O S
SMILES	S1c2c(N(c3c1cc(N(C)C)cc3)C=O)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	16.166 ± 0.004 Å
b	8.073 ± 0.002 Å
c	12.176 ± 0.003 Å
α	90°
β	99.741 ± 0.004°
γ	90°
Cell volume	1566.2 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0836
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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.	1547872.cif
202587	2017-11-04	cif/ Adding structures of 1547871, 1547872 via cif-deposit CGI script.	1547872.cif