Crystallography Open Database

Information card for entry 2222014

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Structure parameters

Chemical name	Methyl 2-(5-iodo-7-methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetate
Formula	C13 H13 I O4 S
Calculated formula	C13 H13 I O4 S
Title of publication	Methyl 2-(5-iodo-7-methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetate
Authors of publication	Choi, Hong Dae; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk
Journal of publication	Acta Crystallographica Section E
Year of publication	2009
Journal volume	65
Journal issue	6
Pages of publication	o1240
a	7.5424 ± 0.0004 Å
b	11.2177 ± 0.0006 Å
c	17.845 ± 0.001 Å
α	77.701 ± 0.001°
β	88.074 ± 0.001°
γ	88.229 ± 0.001°
Cell volume	1473.92 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.062
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.176
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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