Crystallography Open Database

Information card for entry 4035179

Preview

Coordinates	4035179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 N2 O
Calculated formula	C22 H16 N2 O
SMILES	N12N(C(=O)c3ccccc3)c3c([C@H]1C=Cc1c2cccc1)cccc3
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	5.3633 ± 0.0004 Å
b	9.1569 ± 0.0012 Å
c	9.3749 ± 0.001 Å
α	115.199 ± 0.013°
β	93.554 ± 0.008°
γ	98.472 ± 0.009°
Cell volume	408.03 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1148
Residual factor for significantly intense reflections	0.1037
Weighted residual factors for significantly intense reflections	0.2701
Weighted residual factors for all reflections included in the refinement	0.2971
Goodness-of-fit parameter for all reflections included in the refinement	1.273
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
258458 (current)	2020-10-19	cif/4 Fixing Z values and formulae	4035179.cif
226656	2019-11-11	cif/ Adding structures of 4035179 via cif-deposit CGI script.	4035179.cif