Crystallography Open Database

Information card for entry 1553298

Preview

Coordinates	1553298.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 Br O2
Calculated formula	C14 H19 Br O2
SMILES	Br[C@H]1C([C@]2(CCC(=O)C=C2)C(=C)C[C@H]1O)(C)C
Title of publication	Halogenated Sesquiterpenoids from the Red Alga Laurencia tristicha Collected in Taiwan.
Authors of publication	Chen, Jia-Yu; Huang, Chiung-Yao; Lin, Yun-Sheng; Hwang, Tsong-Long; Wang, Wei-Lung; Chiou, Shu-Fen; Sheu, Jyh-Horng
Journal of publication	Journal of natural products
Year of publication	2016
Journal volume	79
Journal issue	9
Pages of publication	2315 - 2323
a	7.3316 ± 0.0005 Å
b	9.7804 ± 0.0006 Å
c	17.8769 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1281.88 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0186
Residual factor for significantly intense reflections	0.0186
Weighted residual factors for significantly intense reflections	0.0488
Weighted residual factors for all reflections included in the refinement	0.0488
Goodness-of-fit parameter for all reflections included in the refinement	1.181
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
234070 (current)	2019-11-23	cif/ Adding structures of 1553298 via cif-deposit CGI script.	1553298.cif