Crystallography Open Database

Information card for entry 1547305

Preview

Coordinates	1547305.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H18 Cl F3 N2 O3 S
Calculated formula	C25 H18 Cl F3 N2 O3 S
SMILES	Clc1cccc(S(=O)(=O)N2c3ccccc3[C@]3(N=C3c3ccccc3)[C@@](C2=O)(C)CC(F)(F)F)c1.Clc1cccc(S(=O)(=O)N2c3ccccc3[C@@]3(N=C3c3ccccc3)[C@](C2=O)(C)CC(F)(F)F)c1
Title of publication	Copper-Catalyzed Cascade Cyclization of 1,7-Enynes toward Trifluoromethyl-Substituted 1'H-Spiro[azirine-2,4'-quinolin]-2'(3'H)-ones.
Authors of publication	Meng, Qiang; Chen, Fei; Yu, Wei; Han, Bing
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	19
Pages of publication	5186 - 5189
a	8.9921 ± 0.001 Å
b	14.991 ± 0.0014 Å
c	18.8794 ± 0.0012 Å
α	70.038 ± 0.007°
β	86.459 ± 0.007°
γ	82.52 ± 0.008°
Cell volume	2371.3 ± 0.4 Å³
Cell temperature	292.95 ± 0.1 K
Ambient diffraction temperature	292.95 ± 0.1 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	0.1379
Residual factor for significantly intense reflections	0.0707
Weighted residual factors for significantly intense reflections	0.164
Weighted residual factors for all reflections included in the refinement	0.24
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
202811 (current)	2017-11-07	cif/ Updating files of 1547305 Original log message: Adding full bibliography for 1547305.cif.	1547305.cif
201151	2017-09-22	cif/ Adding structures of 1547305 via cif-deposit CGI script.	1547305.cif