Crystallography Open Database

Information card for entry 7055103

Preview

Coordinates	7055103.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 N3 O
Calculated formula	C22 H21 N3 O
SMILES	O=C(/N=C(/N(c1ccccc1)c1ccccc1)c1ccccc1)N(C)C
Title of publication	Zinc(ii)-mediated generation of 5-amino substituted 2,3-dihydro-1,2,4-oxadiazoles and their further ZnII-catalyzed and O2-involving transformations
Authors of publication	Smirnov, Andrey S.; Yandanova, Ekaterina S.; Bokach, Nadezhda A.; Starova, Galina L.; Gurzhiy, Vladislav V.; Avdontceva, Margarita S.; Zolotarev, Andrey A.; Kukushkin, Vadim Yu.
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	12
Pages of publication	9330
a	9.1527 ± 0.0008 Å
b	10.0852 ± 0.0007 Å
c	10.4387 ± 0.0009 Å
α	90°
β	110.242 ± 0.01°
γ	90°
Cell volume	904.05 ± 0.14 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100 ± 0.02 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0919
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
171304 (current)	2015-12-09	cif/ Updating files of 7055098, 7055099, 7055100, 7055101, 7055102, 7055103, 7055104, 7055105, 7055106 Original log message: Adding full bibliography for 7055098--7055106.cif.	7055103.cif
156347	2015-09-16	cif/ Adding structures of 7055098, 7055099, 7055100, 7055101, 7055102, 7055103, 7055104, 7055105, 7055106 via cif-deposit CGI script.	7055103.cif