Crystallography Open Database

Information card for entry 4037820

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Structure parameters

Formula	C19 H13 F3 N2 O4
Calculated formula	C19 H13 F3 N2 O4
SMILES	FC(F)(F)c1ccc2c(N3N(C2C(=O)OCC)C(=O)c2ccccc2C3=O)c1
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	13.5796 ± 0.0003 Å
b	9.3714 ± 0.0002 Å
c	15.1038 ± 0.0004 Å
α	90°
β	115.716 ± 0.002°
γ	90°
Cell volume	1731.73 ± 0.08 Å³
Cell temperature	296 ± 1 K
Ambient diffraction temperature	296 ± 1 K
Number of distinct elements	5
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	0.1183
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1667
Weighted residual factors for all reflections included in the refinement	0.2024
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037820.cif
246923	2020-01-17	cif/ Adding structures of 4037820 via cif-deposit CGI script.	4037820.cif