Crystallography Open Database

Information card for entry 4035880

Preview

Coordinates	4035880.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 Br F3 N O3
Calculated formula	C15 H15 Br F3 N O3
SMILES	Brc1c([C@@]2(O/C=N/[C@@H]2C(=O)OC(C)(C)C)C(F)(F)F)cccc1
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	8.7236 ± 0.0005 Å
b	11.9043 ± 0.0004 Å
c	8.7256 ± 0.0004 Å
α	90°
β	118.539 ± 0.007°
γ	90°
Cell volume	796.04 ± 0.08 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0766
Weighted residual factors for all reflections included in the refinement	0.0835
Goodness-of-fit parameter for all reflections included in the refinement	0.813
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
227288 (current)	2019-11-11	cif/ Adding structures of 4035880 via cif-deposit CGI script.	4035880.cif