Crystallography Open Database

Information card for entry 7246574

Preview

Coordinates	7246574.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 N3 O4.5
Calculated formula	C15 H19 N3 O4.5
SMILES	O=C(N([C@H]1CN(c2ccc(C(=O)OC)cc2)C(=O)NC1)C)C.O
Title of publication	Discovery of nontriterpenoids from the rot roots of Panax notoginseng with cytotoxicity and their molecular docking study and experimental validation
Authors of publication	Shang, Jia-Huan; Qiao, Yi-Jun; Zhu, Hong-Tao; Wang, Dong; Yang, Chong-Ren; Zhang, Ying-Jun
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	16
Pages of publication	11037 - 11043
a	28.207 ± 0.001 Å
b	6.1502 ± 0.0002 Å
c	22.3583 ± 0.0007 Å
α	90°
β	117.563 ± 0.002°
γ	90°
Cell volume	3438.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1152
Weighted residual factors for all reflections included in the refinement	0.1223
Goodness-of-fit parameter for all reflections included in the refinement	0.918
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294326 (current)	2024-09-02	cif/7: Fixing some Z values and formulae	7246574.cif
282495	2023-04-07	cif/ Adding structures of 7246574 via cif-deposit CGI script.	7246574.cif