Crystallography Open Database

Information card for entry 1568572

Preview

Coordinates	1568572.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H26 O3
Calculated formula	C21 H26 O3
SMILES	O1c2c3c(c(O)cc2)C[C@@]2([C@H](CC[C@@]4([C@]1(C(=O)CC[C@@]324)C)C)C)C.O1c2c3c(c(O)cc2)C[C@]2([C@@H](CC[C@]4([C@@]1(C(=O)CC[C@]324)C)C)C)C
Title of publication	Divergent total synthesis of the revised structures of marine anti-cancer meroterpenoids (+)-dysiherbols A-E.
Authors of publication	Chong, Chuanke; Chang, Le; Grimm, Isabelle; Zhang, Qunlong; Kuang, Yang; Wang, Bingjian; Kang, Jingyi; Liu, Wenhui; Baars, Julian; Guo, Yuanqiang; Schmalz, Hans-Günther; Lu, Zhaoyong
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	12
Pages of publication	3302 - 3310
a	7.46953 ± 0.00017 Å
b	17.2423 ± 0.0004 Å
c	25.6766 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3306.94 ± 0.13 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0461
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1073
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
283190 (current)	2023-05-05	cif/ Updating files of 1568571, 1568572, 1568573, 1568574, 1568575 Original log message: Adding full bibliography for 1568571--1568575.cif.	1568572.cif
281289	2023-03-04	cif/ Adding structures of 1568571, 1568572, 1568573, 1568574, 1568575 via cif-deposit CGI script.	1568572.cif