Crystallography Open Database

Information card for entry 2216145

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Structure parameters

Chemical name	2-Methylsulfanyl-1-(morpholin-4-ylmethyl)-1H-benzimidazole
Formula	C13 H17 N3 O S
Calculated formula	C13 H17 N3 O S
SMILES	n1(c(nc2ccccc12)SC)CN1CCOCC1
Title of publication	2-Methylsulfanyl-1-(morpholin-4-ylmethyl)-1<i>H</i>-benzimidazole
Authors of publication	Abou, Akoun; Bany, Guy E.; Kakou-Yao, Rita; Touré Seikou; Ebby, N'Dédé
Journal of publication	Acta Crystallographica Section E
Year of publication	2007
Journal volume	63
Journal issue	11
Pages of publication	o4218 - o4218
a	6.2461 ± 0.0002 Å
b	9.7949 ± 0.0002 Å
c	11.6966 ± 0.0005 Å
α	75.475 ± 0.001°
β	84.808 ± 0.001°
γ	76.251 ± 0.002°
Cell volume	672.51 ± 0.04 Å³
Cell temperature	294 K
Ambient diffraction temperature	294 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	0.052
Residual factor for significantly intense reflections	0.043
Weighted residual factors for all reflections	0.096
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.096
Goodness-of-fit parameter for all reflections included in the refinement	0.917
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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