Crystallography Open Database

Information card for entry 7224681

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Coordinates	7224681.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	chiral (trifluoromethyl)dihydrofuranone
Chemical name	(4S,5S)-5-benzoyl-4-phenyl-5-(trifluoromethyl)dihydrofuran-2(3H)-one
Formula	C18 H12 Cl F3 O3
Calculated formula	C18 H12 Cl F3 O3
SMILES	Clc1ccc(C(=O)[C@]2(OC(=O)C[C@H]2c2ccccc2)C(F)(F)F)cc1
Title of publication	Catalytic cross-benzoin/Michael/acetalization cascade for asymmetric synthesis of trifluoromethylated γ-butyrolactones
Authors of publication	He, Xiang-Hong; Yang, Lei; Huang, Wei; Zhao, Qian; Pan, Xiao-Li; Jiang, Dao-Feng; Yang, Ming-Cheng; Peng, Cheng; Han, Bo
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	34
Pages of publication	28960
a	7.997 ± 0.003 Å
b	11.806 ± 0.004 Å
c	17.95 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1694.7 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0843
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
178870 (current)	2016-03-22	cif/ Adding structures of 7224681 via cif-deposit CGI script.	7224681.cif