Crystallography Open Database

Information card for entry 7118027

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Structure parameters

Formula	C18 H15 F3 O3 S2
Calculated formula	C18 H15 F3 O3 S2
SMILES	S([C@@]1(Sc2ccccc2)C(=O)c2cc(OC)c(OC)cc2C1)C(F)(F)F
Title of publication	Catalytic asymmetric sulfenylation to structurally diverse dithioketals
Authors of publication	Kui Liao; Feng Zhou; Jin-Sheng Yu; Wei-Ming Gao; Jian Zhou
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	16255
a	13.1691 ± 0.0014 Å
b	38.663 ± 0.004 Å
c	7.1029 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3616.5 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.113
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1789
Weighted residual factors for all reflections included in the refinement	0.202
Goodness-of-fit parameter for all reflections included in the refinement	1.143
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7118027.cif
169965	2015-11-03	cif/ Adding structures of 7118025, 7118026, 7118027 via cif-deposit CGI script.	7118027.cif