Crystallography Open Database

Information card for entry 2022418

2022417 << 2022418 >> 2022419

Preview

Coordinates	2022418.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-({2-[(3a<i>R</i>,8a<i>S</i>)-8,8a-Dihydro-3a<i>H</i>-indeno[1,2-<i>d</i>]oxazol-2-yl]phenyl}amino)-5-(trifluoromethyl)pyridine
Formula	C22 H16 F3 N3 O
Calculated formula	C22 H16 F3 N3 O
SMILES	c1(ccc(cn1)C(F)(F)F)Nc1c(cccc1)C1=N[C@H]2[C@H](Cc3ccccc23)O1
Title of publication	Synthesis and structures of three new pyridine-containing oxazoline ligands of complexes for asymmetric catalysis
Authors of publication	Wolińska, Ewa; Wysocki, Waldemar; Branowska, Danuta; Karczmarzyk, Zbigniew
Journal of publication	Acta Crystallographica Section C
Year of publication	2021
Journal volume	77
Journal issue	9
a	4.933 ± 0.0005 Å
b	10.9919 ± 0.0006 Å
c	17.4202 ± 0.0014 Å
α	90°
β	94.718 ± 0.008°
γ	90°
Cell volume	941.38 ± 0.13 Å³
Cell temperature	296.6 ± 0.3 K
Ambient diffraction temperature	296.6 ± 0.3 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0606
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1537
Weighted residual factors for all reflections included in the refinement	0.1584
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268133 (current)	2021-08-19	cif/ Adding structures of 2022416, 2022417, 2022418 via cif-deposit CGI script.	2022418.cif