Crystallography Open Database

Information card for entry 4037822

Preview

Coordinates	4037822.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H23 Cl N2 O2 Ru
Calculated formula	C24 H23 Cl N2 O2 Ru
SMILES	[Ru]123456(Cl)([O]=C7N1N(C(=O)c1c7cccc1)c1ccccc1)[c]1([cH]2[cH]3[c]4(C)[cH]5[cH]61)C(C)C
Title of publication	Ru(II)-Catalyzed C-H Hydroxyalkylation and Mitsunobu Cyclization of N-Aryl Phthalazinones.
Authors of publication	Kim, Kunyoung; Han, Sang Hoon; Jeoung, Daeun; Ghosh, Prithwish; Kim, Saegun; Kim, Seung Jun; Ku, Jin-Mo; Mishra, Neeraj Kumar; Kim, In Su
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	10.4236 ± 0.0007 Å
b	9.8837 ± 0.0006 Å
c	21.6288 ± 0.0014 Å
α	90°
β	102.082 ± 0.003°
γ	90°
Cell volume	2178.9 ± 0.2 Å³
Cell temperature	296 ± 1 K
Ambient diffraction temperature	296 ± 1 K
Number of distinct elements	6
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	0.0559
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.096
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
246925 (current)	2020-01-17	cif/ Adding structures of 4037822 via cif-deposit CGI script.	4037822.cif