Crystallography Open Database

Information card for entry 7153933

Preview

Coordinates	7153933.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 O2 S
Calculated formula	C28 H24 O2 S
SMILES	S(/C(=C(c1ccccc1)/c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccccc1
Title of publication	Iron-catalyzed tetrasubstituted alkene formation from alkynes and sodium sulfinates.
Authors of publication	Liu, Saiwen; Tang, Lichang; Chen, Hui; Zhao, Feng; Deng, Guo-Jun
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	32
Pages of publication	6076 - 6079
a	5.9048 ± 0.0014 Å
b	20.852 ± 0.005 Å
c	9.218 ± 0.002 Å
α	90°
β	94.46 ± 0.004°
γ	90°
Cell volume	1131.5 ± 0.5 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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