Crystallography Open Database

Information card for entry 7248375

Preview

Coordinates	7248375.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Compound 19
Formula	C25 H34 O5
Calculated formula	C25 H34 O5
SMILES	OC1=C[C@@H]2C(=CC[C@@H]3[C@]2(C(=O)C[C@]2([C@]3(CC=C2C(=O)C)C)C)C)C(C1=O)(C)C.OC
Title of publication	Sesquiterpenoids and hexanorcucurbitacin from Aquilaria malaccensis agarwood with anti-inflammatory effects by inhibiting the STAT1/AKT/MAPK/NLRP3 pathway
Authors of publication	Ma, Chi Thanh; Huang, Tianqi; Yu, Jae Sik; Ly, Tu Loan; Vu Huynh, Kim Long; Kwon, Sung Won; Park, Jeong Hill; Yang, Hyun Ok
Journal of publication	RSC Advances
Year of publication	2024
Journal volume	14
Journal issue	13
Pages of publication	9391 - 9405
a	10.0589 ± 0.0002 Å
b	14.2921 ± 0.0003 Å
c	15.1181 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2173.42 ± 0.08 Å³
Cell temperature	99.8 ± 0.7 K
Ambient diffraction temperature	99.8 ± 0.7 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0382
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.0987
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
290746 (current)	2024-04-03	cif/ Adding structures of 7248375 via cif-deposit CGI script.	7248375.cif