Crystallography Open Database

Information card for entry 2239922

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Structure parameters

Chemical name	4-Allylsulfanyl-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine
Formula	C8 H8 N4 S
Calculated formula	C8 H8 N4 S
Title of publication	Crystal structure of 4-allylsulfanyl-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine
Authors of publication	El Fal, Mohammed; Ramli, Youssef; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	9
Pages of publication	o1038
a	18.537 ± 0.006 Å
b	5.1997 ± 0.0017 Å
c	19.059 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	1837 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1212
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1458
Weighted residual factors for all reflections included in the refinement	0.1805
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181899 (current)	2016-04-06	hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/99.	2239922.cif 2239922.hkl
181318	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/99.	2239922.cif 2239922.hkl
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2239922.cif 2239922.hkl
122462	2014-08-24	cif/ hkl/ Adding structures of 2239922 via cif-deposit CGI script.	2239922.cif 2239922.hkl