Crystallography Open Database

Information card for entry 1554416

Preview

Coordinates	1554416.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 N4 O4
Calculated formula	C24 H22 N4 O4
SMILES	N(N=O)(c1cc2Oc3c(C4(OCc5c4cccc5)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	18.2546 ± 0.0006 Å
b	9.1982 ± 0.0003 Å
c	13.3199 ± 0.0004 Å
α	90°
β	108.231 ± 0.001°
γ	90°
Cell volume	2124.27 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0736
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.1352
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	1554416.cif