Crystallography Open Database

Information card for entry 7248392

Preview

Coordinates	7248392.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 O7
Calculated formula	C20 H22 O7
SMILES	O(C)C(=O)[C@@H]1[C@@H]2[C@]3([C@]4(OC2=O)C[C@@H]2C(=C)C(=O)O[C@H]2C[C@]2(O[C@@]42[C@@H]1C3)C)C
Title of publication	Carpesabrolide A, a novel meroterpenoid with anti-inflammatory activity from Carpesium abrotanoides
Authors of publication	Zhang, Xiao-Fang; Du, Jiao-Xian; Teng, Si-Qiong; Liu, Hui; He, Juan; Feng, Tao; Liu, Ji-Kai
Journal of publication	RSC Advances
Year of publication	2024
Journal volume	14
Journal issue	16
Pages of publication	11002 - 11006
a	9.8989 ± 0.0003 Å
b	11.368 ± 0.0003 Å
c	15.8912 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1788.25 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.031
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0731
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
291134 (current)	2024-04-06	cif/ Adding structures of 7248392 via cif-deposit CGI script.	7248392.cif