Crystallography Open Database

Information card for entry 4516832

Preview

Coordinates	4516832.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H13 N3 O
Calculated formula	C19 H13 N3 O
SMILES	O=C(c1nc2n(ncc2)cc1c1ccccc1)c1ccccc1
Title of publication	Palladium-Catalyzed Intramolecular Cross-Dehydrogenative Coupling: Synthesis of Fused Imidazo[1,2-<i>a</i>]pyrimidines and Pyrazolo[1,5-<i>a</i>]pyrimidines.
Authors of publication	Reddy Kotla, Siva K.; Vandavasi, Jaya Kishore; Wang, Jeh-Jeng; Parang, Keykavous; Tiwari, Rakesh K.
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	1
Pages of publication	11 - 19
a	11.8882 ± 0.0007 Å
b	9.102 ± 0.0005 Å
c	13.5891 ± 0.0007 Å
α	90°
β	94.43 ± 0.03°
γ	90°
Cell volume	1466.03 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.069
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1655
Weighted residual factors for all reflections included in the refinement	0.1734
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
239576 (current)	2019-11-24	cif/ Adding structures of 4516832 via cif-deposit CGI script.	4516832.cif