Crystallography Open Database

Information card for entry 2219843

2219842 << 2219843 >> 2219844

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Structure parameters

Chemical name	Isopropyl 2-(5-methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetate
Formula	C15 H18 O4 S
Calculated formula	C15 H18 O4 S
SMILES	S(=O)(c1c2cc(ccc2oc1CC(=O)OC(C)C)C)C
Title of publication	Isopropyl 2-(5-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	2008
Journal volume	64
Journal issue	11
Pages of publication	o2079
a	8.1829 ± 0.0005 Å
b	9.7027 ± 0.0006 Å
c	10.6545 ± 0.0007 Å
α	73.057 ± 0.001°
β	77.463 ± 0.001°
γ	66.421 ± 0.001°
Cell volume	736.76 ± 0.08 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0419
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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