Crystallography Open Database

Information card for entry 7130276

Preview

Coordinates	7130276.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	JASOdiCl
Formula	C14 H12 Cl2 F3 N O3
Calculated formula	C14 H12 Cl2 F3 N O3
SMILES	c12cc(cc(c1OC[C@H]1[C@@H]2N[C@H]([C@@H]1C(F)(F)F)C(=O)OC)Cl)Cl
Title of publication	Catalytic enantioselective intramolecular 1,3-dipolar cycloaddition of azomethine ylides with fluorinated dipolarophiles
Authors of publication	Cristóbal, Christian; Gaviña, Daniel; Alonso, Inés; Ribagorda, María; Carretero, Juan C.; del Pozo, Carlos; Adrio, Javier
Journal of publication	Chemical Communications
Year of publication	2022
a	11.577 ± 0.007 Å
b	11.122 ± 0.007 Å
c	12.605 ± 0.008 Å
α	90°
β	109.35 ± 0.02°
γ	90°
Cell volume	1531.3 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.1828
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
276196 (current)	2022-06-24	cif/ Adding structures of 7130275, 7130276 via cif-deposit CGI script.	7130276.cif