Crystallography Open Database

Information card for entry 2311481

Preview

Coordinates	2311481.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1,4-Dihydroxy-2-propoxyanthraquinone acetonitrile monosolvate
Formula	C19 H17 N O5
Calculated formula	C19 H17 N O5
SMILES	Oc1c(OCCC)cc(O)c2C(=O)c3ccccc3C(=O)c12.N#CC
Title of publication	Synthesis and crystal structures of two purpurin derivatives: 1,4-dihy-droxy-2-propoxyanthra-quinone and 2-but-oxy-1,4-di-hydroxy-anthra-quinone.
Authors of publication	Bosch, Eric; McClain, Emily N.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 11
Pages of publication	1687 - 1691
a	8.216 ± 0.0011 Å
b	9.8605 ± 0.0013 Å
c	10.741 ± 0.0014 Å
α	95.999 ± 0.002°
β	90.181 ± 0.002°
γ	113.774 ± 0.002°
Cell volume	790.99 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0649
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.14
Weighted residual factors for all reflections included in the refinement	0.153
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
245918 (current)	2019-12-25	cif/ Adding structures of 2311481, 2311482 via cif-deposit CGI script.	2311481.cif