Crystallography Open Database

Information card for entry 7120698

7120697 << 7120698 >> 7120699

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Structure parameters

Common name	TJ-998
Formula	C19 H25 N3 O4
Calculated formula	C19 H25 N3 O4
SMILES	c1ccc2cc(cc(c2n1)CN(C(=O)OC(C)C)NC(=O)OC(C)C)C
Title of publication	C(sp3)–H amination of 8-methylquinolines with azodicarboxylates under Rh(III) catalysis: cytotoxic evaluation of quinolin-8-ylmethanamines
Authors of publication	Jeong, Taejoo; Mishra, Neeraj Kumar; Dey, Prasanta; Oh, Hyunjung; Han, Sangil; Lee, Suk Hun; Kim, Hyung Sik; Park, Jihye; Kim, In Su
Journal of publication	Chem. Commun.
Year of publication	2017
a	8.916 ± 0.003 Å
b	9.462 ± 0.003 Å
c	12.49 ± 0.004 Å
α	71.6 ± 0.02°
β	82.91 ± 0.02°
γ	73.48 ± 0.02°
Cell volume	957.9 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2111
Residual factor for significantly intense reflections	0.0818
Weighted residual factors for significantly intense reflections	0.1634
Weighted residual factors for all reflections included in the refinement	0.2215
Goodness-of-fit parameter for all reflections included in the refinement	0.953
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7120698.cif
201155	2017-09-22	cif/ Adding structures of 7120698 via cif-deposit CGI script.	7120698.cif