Crystallography Open Database

Information card for entry 4032182

Preview

Structure parameters

Formula	C20 H21 N3 O5
Calculated formula	C20 H21 N3 O5
SMILES	O=C(c1[nH]c(nc1c1ccc(OC)cc1)N)c1cc(OC)c(OC)c(OC)c1
Title of publication	Synthesis of Polysubstituted 2-Aminoimidazoles via Alkene-Diamination of Guanidine with Conjugated α-Bromoalkenones.
Authors of publication	Guchhait, Sankar K.; Hura, Neha; Shah, Archana P.
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	5
Pages of publication	2745 - 2752
a	10.6227 ± 0.0002 Å
b	11.7438 ± 0.0003 Å
c	18.1448 ± 0.0005 Å
α	75.979 ± 0.002°
β	86.878 ± 0.002°
γ	75.535 ± 0.002°
Cell volume	2126.48 ± 0.09 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0718
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1545
Weighted residual factors for all reflections included in the refinement	0.1705
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4032182.html