Crystallography Open Database

Information card for entry 2241124

Preview

Structure parameters

Chemical name	1,5-Diethyl-3',5'-diphenyl-1,5-dihydro-3'<i>H</i>-spiro[pyrazolo[3,4-<i>d</i>]pyrimidine-4,2'-[1,3,4]thiadiazole]
Formula	C22 H22 N6 S
Calculated formula	C22 H22 N6 S
SMILES	C1(=NN(C2(c3cnn(c3N=CN2CC)CC)S1)c1ccccc1)c1ccccc1
Title of publication	Crystal structure of 1,5-diethyl-3',5'-diphenyl-1,5-dihydro-3'<i>H</i>-spiro[pyrazolo[3,4-<i>d</i>]pyrimidine-4,2'-[1,3,4]thiadiazole]
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	2015
Journal volume	71
Journal issue	10
Pages of publication	o769 - o770
a	14.501 ± 0.005 Å
b	22.898 ± 0.005 Å
c	12.468 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4140 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0951
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1133
Weighted residual factors for all reflections included in the refinement	0.1377
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181912 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11.	2241124.cif 2241124.hkl
158375	2015-09-26	cif/ hkl/ Adding structures of 2241124 via cif-deposit CGI script.	2241124.cif 2241124.hkl