Crystallography Open Database

Information card for entry 4513747

Preview

Coordinates	4513747.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H13 F5 N4 O2
Calculated formula	C22 H13 F5 N4 O2
SMILES	O(C(=O)N[C@H]1C(N2[C@H](c3c(cccc3)C=C2)C1)(C#N)C#N)Cc1c(F)c(F)c(F)c(F)c1F
Title of publication	Catalytic Asymmetric Inverse-Electron Demand 1,3-Dipolar Cycloaddition of Isoquinolinium Methylides with Enecarbamates by a ChiralN,N′-Dioxide/Ag(I) Complex
Authors of publication	Xu, Yali; Liao, Yuting; Lin, Lili; Zhou, Yuhang; Li, Jun; Liu, Xiaohua; Feng, Xiaoming
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	2
Pages of publication	589
a	7.91984 ± 0.00013 Å
b	7.77745 ± 0.00013 Å
c	16.8551 ± 0.0003 Å
α	90°
β	101.445 ± 0.0017°
γ	90°
Cell volume	1017.57 ± 0.03 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.0555
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.1418
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
177379 (current)	2016-03-04	cif/ Updating files of 4513747 Original log message: Adding full bibliography for 4513747.cif.	4513747.cif
171786	2016-01-01	cif/ Adding structures of 4513747 via cif-deposit CGI script.	4513747.cif