Crystallography Open Database

Information card for entry 1559305

Preview

Coordinates	1559305.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H21 Br O3
Calculated formula	C13 H21 Br O3
SMILES	Br[C@H]1C[C@@H]([C@@H]2C[C@@H]([C@H](CC=C)O2)O[C@@H]1CC)O
Title of publication	Forwards and backwards ‒ synthesis of Laurencia natural products using a biomimetic and retrobiomimetic strategy incorporating structural reassignment of laurefurenynes C‒F
Authors of publication	Chan, Hau Sun Sam; Thompson, Amber L.; Christensen, Kirsten E.; Burton, Jonathan W.
Journal of publication	Chemical Science
Year of publication	2020
a	6.6615 ± 0.0002 Å
b	9.1823 ± 0.0002 Å
c	22.2795 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1362.79 ± 0.06 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
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	0.0331
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for all reflections	0.0923
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.0923
Goodness-of-fit parameter for all reflections included in the refinement	1.0686
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
258262 (current)	2020-10-09	cif/ Adding structures of 1559304, 1559305, 1559306, 1559307 via cif-deposit CGI script.	1559305.cif