Crystallography Open Database

Information card for entry 1554418

Preview

Coordinates	1554418.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H20 N4 O5
Calculated formula	C24 H20 N4 O5
SMILES	N(N=O)(c1cc2Oc3c(C4(OC(=O)c5ccccc45)c2cc1)ccc(N(N=O)CC)c3)CC
Title of publication	Mild dealkylative N-nitrosation of N,N-dialkylaniline derivatives for convenient preparation of photo-triggered and photo-calibrated NO donors
Authors of publication	Qiu, Shaobing; Guo, Chunlei; Wang, Mingkang; Sun, Zhenglong; Li, Hui; Qian, Xuhong; Yang, Youjun
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	22
Pages of publication	3206
a	13.145 ± 0.0005 Å
b	14.0218 ± 0.0006 Å
c	12.9264 ± 0.0005 Å
α	90°
β	114.416 ± 0.001°
γ	90°
Cell volume	2169.47 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0592
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
237219 (current)	2019-11-24	cif/ Adding structures of 1554416, 1554417, 1554418 via cif-deposit CGI script.	1554418.cif