Crystallography Open Database

Information card for entry 4032155

Preview

Coordinates	4032155.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 N3 O
Calculated formula	C16 H15 N3 O
SMILES	c1ccccc1C(/C=N/O)=N/N=C/c1ccc(cc1)C
Title of publication	Alternative Route Toward Nitrones: Experimental and Theoretical Findings.
Authors of publication	Safin, Damir A.; Mitoraj, Mariusz P.; Babashkina, Maria G.; Kubisiak, Piotr; Robeyns, Koen; Filinchuk, Yaroslav
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	3
Pages of publication	1666 - 1675
a	13.9058 ± 0.0009 Å
b	15.9471 ± 0.0007 Å
c	14.5652 ± 0.0012 Å
α	90°
β	115.575 ± 0.009°
γ	90°
Cell volume	2913.5 ± 0.4 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0714
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1371
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
193591 (current)	2017-03-04	cif/ Updating files of 4032155 Original log message: Adding full bibliography for 4032155.cif.	4032155.cif
190991	2017-01-27	cif/ Adding structures of 4032155 via cif-deposit CGI script.	4032155.cif