Crystallography Open Database

Information card for entry 4035879

Preview

Coordinates	4035879.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 Br F3 N O3
Calculated formula	C11 H11 Br F3 N O3
SMILES	Brc1cccc([C@@](O)(C(F)(F)F)[C@H](N)C(=O)OC)c1
Title of publication	Enantioselective Synthesis of 5-Trifluoromethyl-2-oxazolines under Dual Silver/Organocatalysis.
Authors of publication	Martínez-Pardo, Pablo; Blay, Gonzalo; Vila, Carlos; Sanz-Marco, Amparo; Muñoz, M Carmen; Pedro, José R
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	1
Pages of publication	314 - 325
a	5.7871 ± 0.0002 Å
b	13.5493 ± 0.0006 Å
c	16.8357 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1320.11 ± 0.09 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 K
Number of distinct elements	6
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	0.0829
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.1144
Goodness-of-fit parameter for all reflections included in the refinement	0.896
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
227287 (current)	2019-11-11	cif/ Adding structures of 4035879 via cif-deposit CGI script.	4035879.cif