Crystallography Open Database

Information card for entry 7160394

Preview

Coordinates	7160394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H54 N6 O14
Calculated formula	C40 H54 N6 O14
Title of publication	PIDA-mediated synthesis of kynurenine derivatives by oxidative fragmentation of the tryptophan scaffold.
Authors of publication	Jena, Chinmay K.; Patnaik, Aurobindo; Nayak, Sushree S.; Kumari, Supriya; Panda, Ankita; Dixit, Manjusha; Sharma, Nagendra K.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2025
Journal volume	23
Journal issue	13
Pages of publication	3208 - 3223
a	9.6582 ± 0.0004 Å
b	10.8402 ± 0.0003 Å
c	12.8768 ± 0.0003 Å
α	65.827 ± 0.002°
β	69.312 ± 0.003°
γ	63.964 ± 0.003°
Cell volume	1080.08 ± 0.07 Å³
Cell temperature	100.01 ± 0.11 K
Ambient diffraction temperature	100.01 ± 0.11 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0696
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.1806
Weighted residual factors for all reflections included in the refinement	0.1848
Goodness-of-fit parameter for all reflections included in the refinement	0.979
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
299108 (current)	2025-04-05	cif/ Updating files of 7160390, 7160391, 7160392, 7160393, 7160394 Original log message: Adding full bibliography for 7160390--7160394.cif.	7160394.cif
297861	2025-02-26	cif/ Adding structures of 7160390, 7160391, 7160392, 7160393, 7160394 via cif-deposit CGI script.	7160394.cif