Crystallography Open Database

Information card for entry 1518385

Preview

Coordinates	1518385.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H42 O6
Calculated formula	C33 H42 O6
SMILES	[C@@]12(C(C)(C)[C@H]3C[C@@H]4C(C)([C@H](C[C@@]4([C@@]45[C@@](C[C@H](C(C)(C)O5)O4)(C1=O)C3)C2=O)C(C)(C)O)C)C(=O)c1ccccc1
Title of publication	Dioxasampsones A and B, two polycyclic polyprenylated acylphloroglucinols with unusual epoxy-ring-fused skeleton from Hypericum sampsonii.
Authors of publication	Tian, Wen-Jing; Qiu, Yu-Qin; Yao, Xiao-Jun; Chen, Hai-Feng; Dai, Yi; Zhang, Xiao-Kun; Yao, Xin-Sheng
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	24
Pages of publication	6346 - 6349
a	7.695 ± 0.0002 Å
b	20.3926 ± 0.0004 Å
c	9.0759 ± 0.0002 Å
α	90°
β	103.862 ± 0.002°
γ	90°
Cell volume	1382.72 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0319
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.0928
Goodness-of-fit parameter for all reflections included in the refinement	0.797
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1518385.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518385.cif
131518	2015-02-08	cif/ Updating files of 1518385 Original log message: Adding full bibliography for 1518385.cif.	1518385.cif
128461	2014-12-07	cif/ Adding structures of 1518385 via cif-deposit CGI script.	1518385.cif