Crystallography Open Database

Information card for entry 7120463

7120462 << 7120463 >> 7120464

Preview

Coordinates	7120463.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H24 Cl F3 N2 O3 S
Calculated formula	C26 H24 Cl F3 N2 O3 S
SMILES	Clc1ccc2N(S(=O)(=O)c3ccc(cc3)C)[C@@]3(OC[C@@]([C@]3(N)c2c1)(C)CC(F)(F)F)c1ccccc1.Clc1ccc2N(S(=O)(=O)c3ccc(cc3)C)[C@]3(OC[C@]([C@@]3(N)c2c1)(C)CC(F)(F)F)c1ccccc1
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	10.4716 ± 0.0015 Å
b	10.9609 ± 0.0017 Å
c	11.0858 ± 0.0017 Å
α	80.892 ± 0.003°
β	71.645 ± 0.003°
γ	82.468 ± 0.003°
Cell volume	1188 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1223
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	7120463.cif