Crystallography Open Database

Information card for entry 7227450

Preview

Coordinates	7227450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H44 O7
Calculated formula	C34 H44 O7
SMILES	C1[C@]2([C@@H](CC[C@@H]2O)[C@@H](C[C@@H]2OC(=O)[C@@]3([C@@H]12)C[C@@H](CC[C@@H](O)C)[C@@]1([C@H]3C[C@H]2[C@H](OC(=O)C2=C)C1)C)C)C.C(C)(C)=O
Title of publication	Dicarabrol A, dicarabrone C and dipulchellin A, unique sesquiterpene lactone dimers from Carpesium abrotanoides
Authors of publication	Wu, Jie-Wei; Tang, Chunping; Ke, Chang-Qiang; Yao, Sheng; Liu, Hong-Chun; Lin, Li-Gen; Ye, Yang
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	8
Pages of publication	4639
a	10.4583 ± 0.0001 Å
b	13.32 ± 0.0002 Å
c	22.0536 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3072.17 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1011
Residual factor for significantly intense reflections	0.0993
Weighted residual factors for significantly intense reflections	0.3028
Weighted residual factors for all reflections included in the refinement	0.3076
Goodness-of-fit parameter for all reflections included in the refinement	1.539
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
190584 (current)	2017-01-17	cif/ Adding structures of 7227450 via cif-deposit CGI script.	7227450.cif