Crystallography Open Database

Information card for entry 2311118

Preview

Coordinates	2311118.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	9-(3-Bromo-5-chloro-2-hydroxyphenyl)-10-(2-hydroxyethyl)-1,2,3,4,5,6,7,8,9,10- decahydroacridine-1,8-dione
Formula	C21 H21 Br Cl N O4
Calculated formula	C21 H21 Br Cl N O4
SMILES	Brc1c(O)c(C2C3=C(N(C4=C2C(=O)CCC4)CCO)CCCC3=O)cc(Cl)c1
Title of publication	9-(3-Bromo-5-chloro-2-hy-droxy-phen-yl)-10-(2-hy-droxy-eth-yl)-1,2,3,4,5,6,7,8,9,10-deca-hydro-acridine-1,8-dione.
Authors of publication	Mohamed, Shaaban K.; Akkurt, Mehmet; Horton, Peter N.; Abdelhamid, Antar A.; Remaily, Mahmoud A A El
Journal of publication	Acta crystallographica. Section E, Structure reports online
Year of publication	2013
Journal volume	69
Journal issue	Pt 1
Pages of publication	o85 - 6
a	8.81 ± 0.002 Å
b	13.809 ± 0.003 Å
c	15.797 ± 0.004 Å
α	90°
β	100.026 ± 0.004°
γ	90°
Cell volume	1892.5 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0293
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0758
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245590 (current)	2019-12-25	cif/ Adding structures of 2311118 via cif-deposit CGI script.	2311118.cif