Crystallography Open Database

Information card for entry 7228611

Preview

Coordinates	7228611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 N4 O0
Calculated formula	C22 H28 N4
SMILES	n1c2c(c(nc1N)c1ccncc1)CC([C@]13[C@@H]2C(C)([C@@H](C3)CC1)C)(C)C.n1c2c(c(nc1N)c1ccncc1)CC([C@@]13[C@H]2C(C)([C@H](C3)CC1)C)(C)C
Title of publication	A novel hexahydroquinazolin-2-amine-based fluorescence sensor for Cu2+ from isolongifolanone and its biological applications
Authors of publication	Wang, Zhonglong; Yang, Jinlai; Yang, Yiqin; Fang, Hua; Xu, Xu; Rui, Jian; Su, Fan; Xu, Haijun; Wang, Shifa
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	53
Pages of publication	33263
a	7.6253 ± 0.0003 Å
b	10.0149 ± 0.0004 Å
c	12.9039 ± 0.0005 Å
α	95.695 ± 0.002°
β	93.482 ± 0.002°
γ	97.522 ± 0.002°
Cell volume	969.41 ± 0.07 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1363
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.151
Weighted residual factors for all reflections included in the refinement	0.1712
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
198306 (current)	2017-07-01	cif/ Adding structures of 7228611 via cif-deposit CGI script.	7228611.cif