Crystallography Open Database

Information card for entry 1534117

Preview

Coordinates	1534117.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 F3 N4 O2
Calculated formula	C21 H19 F3 N4 O2
SMILES	FC(F)(F)[C@@H]1N=NN(c2ccc3c4ccccc4Cc3c2)[C@H]1C(=O)OCC.N#CC.FC(F)(F)[C@H]1N=NN(c2ccc3c4ccccc4Cc3c2)[C@@H]1C(=O)OCC.N#CC
Title of publication	Stereospecific Synthesis of Substituted Aziridines by a Crystal-to-Crystal Photodenitrogenation of Δ(2)-1,2,3-Triazolines.
Authors of publication	Chung, Tim S.; Lopez, Steven A.; Houk, K. N.; Garcia-Garibay, Miguel A
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	18
Pages of publication	4568 - 4571
a	22.1268 ± 0.0006 Å
b	5.3611 ± 0.0001 Å
c	16.7753 ± 0.0004 Å
α	90°
β	101.52 ± 0.0009°
γ	90°
Cell volume	1949.86 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.1011
Weighted residual factors for all reflections included in the refinement	0.1023
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
160469 (current)	2015-10-06	cif/ Adding structures of 1534117 via cif-deposit CGI script.	1534117.cif