Crystallography Open Database

Information card for entry 4038407

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Structure parameters

Formula	C12 H8 F3 N O S
Calculated formula	C12 H8 F3 N O S
SMILES	C(=O)(c1c[nH]c2ccccc12)C(=C)SC(F)(F)F
Title of publication	Synthesis of α-Trifluoromethylthio-α,β-unsaturated Carbonyl Compounds by DABCO-Mediated Electrophilic Trifluoromethylthiolation with <i>N</i>-SCF<sub>3</sub>-dibenzenesulfonimide.
Authors of publication	Yoo, Jeyeon; Ha, Heun-Jong; Kim, Bora; Cho, Chang-Woo
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	8.2239 ± 0.001 Å
b	11.2158 ± 0.0011 Å
c	25.146 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2319.4 ± 0.5 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0823
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1393
Weighted residual factors for all reflections included in the refinement	0.1554
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038407.cif
252289	2020-05-23	cif/ Adding structures of 4038407 via cif-deposit CGI script.	4038407.cif