Crystallography Open Database

Information card for entry 2211197

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Structure parameters

Chemical name	3-Methylsulfanyl-2,5-diphenyl-1-benzofuran
Formula	C21 H16 O S
Calculated formula	C21 H16 O S
SMILES	S(c1c(oc2c1cc(cc2)c1ccccc1)c1ccccc1)C
Title of publication	3-Methylsulfanyl-2,5-diphenyl-1-benzofuran
Authors of publication	Choi, Hong Dae; Seo, Pil Ja; Kang, Byoung Won; Son, Byeng Wha; Lee, Uk
Journal of publication	Acta Crystallographica Section E
Year of publication	2006
Journal volume	62
Journal issue	11
Pages of publication	o4796 - o4797
a	9.205 ± 0.0006 Å
b	9.4362 ± 0.0006 Å
c	11.5415 ± 0.0007 Å
α	112.69 ± 0.001°
β	94.296 ± 0.001°
γ	114.764 ± 0.001°
Cell volume	805.7 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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