Crystallography Open Database

Information card for entry 1554579

Preview

Coordinates	1554579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H42 O11
Calculated formula	C31 H42 O11
SMILES	C1(=O)[C@@H]2[C@@](O)(CC[C@@H]3C(CCC[C@@]23C)(C)C)[C@@H]2OC(=O)/C(=C/c3c(O)c(c(OC)cc3O)C(=O)C)C2=C1O.OC.OC
Title of publication	Fischernolides A–D, four novel diterpene-based meroterpenoid scaffolds with antitumor activities from Euphorbia fischeriana
Authors of publication	Zhang, Jia; He, Jun; Cheng, Yung-Chi; Zhang, Pei-Cheng; Yan, Yu; Zhang, Hao-Jun; Zhang, Wei-Ku; Xu, Jie-Kun
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	14
Pages of publication	2312
a	32.1461 ± 0.0004 Å
b	11.483 ± 0.0001 Å
c	8.0162 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	2959.05 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0384
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.1
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
300101 (current)	2025-06-17	cif/1: Fixing Z values and formulae	1554579.cif
237370	2019-11-24	cif/ Adding structures of 1554579 via cif-deposit CGI script.	1554579.cif