Crystallography Open Database

Information card for entry 2238782

Preview

Structure parameters

Chemical name	4-Benzylsulfanyl-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine
Formula	C12 H10 N4 S
Calculated formula	C12 H10 N4 S
SMILES	c1nc(c2c(n1)[nH]nc2)SCc1ccccc1
Title of publication	4-Benzylsulfanyl-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	2013
Journal volume	69
Journal issue	11
Pages of publication	o1650
a	9.4737 ± 0.0003 Å
b	5.1709 ± 0.0002 Å
c	23.6159 ± 0.0008 Å
α	90°
β	96.823 ± 0.001°
γ	90°
Cell volume	1148.69 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0509
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238782.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238782.cif
91198	2013-12-09	cif/ Adding structures of 2238782 via cif-deposit CGI script.	2238782.cif