Crystallography Open Database

Information card for entry 2104182

Preview

Coordinates	2104182.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-[4-(6-Amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanol
Formula	C11 H17 N7 O
Calculated formula	C11 H17 N7 O
SMILES	OCCN1CCN(c2nc(N)nc3[nH]ncc23)CC1
Title of publication	Anhydrous <i>versus</i> hydrated <i>N</i>^4^-substituted 1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4,6-diamines: hydrogen bonding in two and three dimensions
Authors of publication	Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section B
Year of publication	2008
Journal volume	64
Journal issue	5
Pages of publication	610 - 622
a	7.0297 ± 0.0009 Å
b	13.859 ± 0.003 Å
c	25.766 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2510.2 ± 0.9 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1593
Residual factor for significantly intense reflections	0.0705
Weighted residual factors for significantly intense reflections	0.1697
Weighted residual factors for all reflections included in the refinement	0.2239
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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