Crystallography Open Database

Information card for entry 4516831

Preview

Coordinates	4516831.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H15 N3 O
Calculated formula	C23 H15 N3 O
SMILES	C(=O)(c1ccccc1)c1c(c2ccccc2)cn2c(n1)nc1c2cccc1
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	5.654 ± 0.003 Å
b	13.433 ± 0.012 Å
c	22.786 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	1731 ± 2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.2127
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1405
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
239575 (current)	2019-11-24	cif/ Adding structures of 4516831 via cif-deposit CGI script.	4516831.cif