Crystallography Open Database

Information card for entry 2233692

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Structure parameters

Chemical name	5-Bromo-3-cyclopentylsulfinyl-2,7-dimethyl-1-benzofuran
Formula	C15 H17 Br O2 S
Calculated formula	C15 H17 Br O2 S
SMILES	Brc1cc2c(S(=O)C3CCCC3)c(oc2c(c1)C)C
Title of publication	5-Bromo-3-cyclopentylsulfinyl-2,7-dimethyl-1-benzofuran
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	o373
a	19.5624 ± 0.0008 Å
b	8.3501 ± 0.0004 Å
c	17.5346 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2864.2 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0863
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.0942
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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