Crystallography Open Database

Information card for entry 2008838

2008837 << 2008838 >> 2008839

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Structure parameters

Chemical name	d,l-2,4-bis(2',6'dimethylphenylthio)-3-pentanone
Formula	C21 H26 O S2
Calculated formula	C21 H26 O S2
SMILES	S([C@@H](C(=O)[C@H](Sc1c(cccc1C)C)C)C)c1c(cccc1C)C.S([C@H](C(=O)[C@@H](Sc1c(cccc1C)C)C)C)c1c(cccc1C)C
Title of publication	<i>dl</i>-2,4-Bis(phenylthio)pentan-3-one and <i>dl</i>-2,4-bis(2,6-dimethylphenylthio)pentan-3-one at 173K
Authors of publication	Crundwell, Guy; Kessler, Jacqueline; Kaller, Matt; McCoy, Mike; Bayne, Christopher; Hardinger, Steven A.; Kantardjieff, Katherine
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	8
Pages of publication	IUC9900088
a	8.351 ± 0.0013 Å
b	14.027 ± 0.002 Å
c	16.201 ± 0.003 Å
α	90°
β	90 ± 0.003°
γ	90°
Cell volume	1897.8 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.078
Residual factor for significantly intense reflections	0.048
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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