Crystallography Open Database

Information card for entry 2233430

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Structure parameters

Chemical name	2-(5-Cyclohexyl-3-isopropylsulfanyl-1-benzofuran-2-yl)acetic acid
Formula	C19 H24 O3 S
Calculated formula	C19 H24 O3 S
SMILES	S(c1c2cc(ccc2oc1CC(=O)O)C1CCCCC1)C(C)C
Title of publication	2-(5-Cyclohexyl-3-isopropylsulfanyl-1-benzofuran-2-yl)acetic acid
Authors of publication	Choi, Hong Dae; Seo, Pil Ja; Lee, Uk
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	2
Pages of publication	o397
a	9.1261 ± 0.0002 Å
b	9.5308 ± 0.0002 Å
c	10.5577 ± 0.0002 Å
α	72.228 ± 0.001°
β	79.702 ± 0.001°
γ	85.724 ± 0.001°
Cell volume	860.19 ± 0.03 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.043
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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