Crystallography Open Database

Information card for entry 7120461

7120460 << 7120461 >> 7120462

Preview

Coordinates	7120461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H23 N5 O2 S
Calculated formula	C25 H23 N5 O2 S
SMILES	S(=O)(=O)(N1c2c(cccc2)[C@@]2(N=N#N)[C@@](C1)(CN=C2c1ccccc1)C)c1ccc(cc1)C.S(=O)(=O)(N1c2c(cccc2)[C@]2(N=N#N)[C@](C1)(CN=C2c1ccccc1)C)c1ccc(cc1)C
Title of publication	Copper-catalyzed trifluoromethylazidation and rearrangement of aniline-linked 1,7-enynes: access to CF3-substituted azaspirocyclic dihydroquinolin-2-ones and furoindolines
Authors of publication	Shi, Min; Wei, Yin; Yu, Liu-Zhu
Journal of publication	Chem. Commun.
Year of publication	2017
a	13.9067 ± 0.0015 Å
b	18.439 ± 0.002 Å
c	8.897 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2281.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0539
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
198768 (current)	2017-07-18	cif/ Adding structures of 7120461, 7120462, 7120463, 7120464, 7120465, 7120466, 7120467, 7120468 via cif-deposit CGI script.	7120461.cif