Crystallography Open Database

Information card for entry 7112041

7112040 << 7112041 >> 7112042

Preview

Coordinates	7112041.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	7K
Formula	C20 H17 Br F3 N O3 S
Calculated formula	C20 H17 Br F3 N O3 S
Title of publication	Catalytic enantioselective trifluoromethylthiolation of oxindoles using shelf-stable N-(trifluoromethylthio)phthalimide and a cinchona alkaloid catalyst
Authors of publication	Magnus Rueping; Xiangqian Liu; Teerawut Bootwicha; Roman Pluta; Carina Merkens
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	2508
a	9.785 ± 0.0008 Å
b	14.3183 ± 0.0011 Å
c	14.4323 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2022 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0642
Weighted residual factors for all reflections included in the refinement	0.0653
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112041.cif
180234	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/20.	7112041.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112041.cif
103360	2014-03-03	cif/ Adding structures of 7112041 via cif-deposit CGI script.	7112041.cif