Crystallography Open Database

Information card for entry 2204662

2204661 << 2204662 >> 2204663

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Structure parameters

Common name	Captafol
Chemical name	2-(1,1,2,2-Tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydro-1H-isoindole- 1,3(2H)-dione
Formula	C10 H9 Cl4 N O2 S
Calculated formula	C10 H9 Cl4 N O2 S
SMILES	S(N1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(Cl)(Cl)C(Cl)Cl
Title of publication	2-(1,1,2,2-Tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydro-1<i>H</i>-isoindole-1,3(2<i>H</i>)-dione
Authors of publication	Chopra, Deepak; Mohan, T. P.; Rao, K. S.; Guru Row, T. N.
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	12
Pages of publication	o2406 - o2407
a	10.567 ± 0.008 Å
b	6.674 ± 0.005 Å
c	19.427 ± 0.015 Å
α	90°
β	91.715 ± 0.012°
γ	90°
Cell volume	1369.5 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1251
Residual factor for significantly intense reflections	0.0967
Weighted residual factors for significantly intense reflections	0.2309
Weighted residual factors for all reflections included in the refinement	0.2309
Goodness-of-fit parameter for all reflections included in the refinement	1.165
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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