Crystallography Open Database

Information card for entry 2100542

Preview

Coordinates	2100542.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	N-(8-methyl-2-(2-furyl)-8H-pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c) pyrimidin-5-yl)N-(2-chloro phenyl)-urea hemihydrate
Formula	C18 H14 Cl N8 O2.5
Calculated formula	C18 H14 Cl N8 O2.5
SMILES	Clc1ccccc1NC(=O)Nc1nc2nn(cc2c2nc(nn12)c1occc1)C.O
Title of publication	Role of strong intramolecular N—H···N hydrogen bonds in determining the conformation of adenosine-receptor antagonists
Authors of publication	V. Ferretti; L. Pretto; M. A. Tabrizi; P. Gilli
Journal of publication	Acta Crystallographica Section B
Year of publication	2006
Journal volume	62
Journal issue	4
Pages of publication	634 - 641
a	6.9825 ± 0.0001 Å
b	15.7877 ± 0.0003 Å
c	17.878 ± 0.0004 Å
α	100.232 ± 0.0009°
β	95.906 ± 0.001°
γ	100.567 ± 0.001°
Cell volume	1887.81 ± 0.06 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0691
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1381
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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