Crystallography Open Database

Information card for entry 7134328

Preview

Coordinates	7134328.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H11 Cl N2 O
Calculated formula	C17 H11 Cl N2 O
Title of publication	Ru(ii)-catalyzed oxidative (4+3) C–H/C–H annulation of 2-aryl-4H-pyrido[1,2-a]pyrimidin-4-ones with allyl alcohol
Authors of publication	Jangir, Tarun; Nipate, Dhananjay S.; Rangan, Krishnan; Kumar, Anil
Journal of publication	Chemical Communications
Year of publication	2025
Journal volume	61
Journal issue	31
Pages of publication	5762 - 5765
a	20.4063 ± 0.0006 Å
b	4.2344 ± 0.0002 Å
c	15.0153 ± 0.0005 Å
α	90°
β	91.449 ± 0.003°
γ	90°
Cell volume	1297.03 ± 0.08 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
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	0.0449
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation probe	x-ray
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
300495 (current)	2025-07-06	cif/ Updating files of 7134328 Original log message: Adding full bibliography for 7134328.cif.	7134328.cif
298424	2025-03-14	cif/ Adding structures of 7134328 via cif-deposit CGI script.	7134328.cif