Crystallography Open Database

Information card for entry 2237015

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Structure parameters

Chemical name	5-Bromo-7-methyl-2-(4-methylphenyl)-3-methylsulfinyl-1-benzofuran
Formula	C17 H15 Br O2 S
Calculated formula	C17 H15 Br O2 S
SMILES	Brc1cc2c(c(oc2c(c1)C)c1ccc(cc1)C)S(=O)C
Title of publication	5-Bromo-7-methyl-2-(4-methylphenyl)-3-methylsulfinyl-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	12
Pages of publication	o3464
a	7.6375 ± 0.0002 Å
b	9.517 ± 0.0002 Å
c	11.2413 ± 0.0002 Å
α	75.513 ± 0.001°
β	84.848 ± 0.001°
γ	71.626 ± 0.001°
Cell volume	750.72 ± 0.03 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0331
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0719
Weighted residual factors for all reflections included in the refinement	0.0745
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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