Crystallography Open Database

Information card for entry 4035183

Preview

Coordinates	4035183.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 N0.25 O3
Calculated formula	C20 H18 N2 O3
SMILES	N12N(C(=O)c3ccccc3)C[C@H]([C@H]2C=Cc2c1cccc2)C(=O)OC
Title of publication	Catalyst and Additive-Free Diastereoselective 1,3-Dipolar Cycloaddition of Quinolinium Imides with Olefins, Maleimides, and Benzynes: Direct Access to Fused N,N'-Heterocycles with Promising Activity against a Drug-Resistant Malaria Parasite.
Authors of publication	Kumar, Rakesh; Chaudhary, Sandeep; Kumar, Rohit; Upadhyay, Pooja; Sahal, Dinkar; Sharma, Upendra
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	19
Pages of publication	11552 - 11570
a	5.7022 ± 0.0006 Å
b	9.6372 ± 0.0009 Å
c	31.486 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1730.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0663
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1313
Weighted residual factors for all reflections included in the refinement	0.1529
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
226660 (current)	2019-11-11	cif/ Adding structures of 4035183 via cif-deposit CGI script.	4035183.cif