Crystallography Open Database

Information card for entry 1556391

Preview

Coordinates	1556391.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 O2
Calculated formula	C18 H20 O2
SMILES	C1(=O)[C@H]2C3=C(CCCC3)[C@@H]1[C@@]13CCCCC3=CC(=O)[C@H]21
Title of publication	Synthesis of semibullvalene derivatives via Co2(CO)8-mediated cyclodimerization of 1,4-dilithio-1,3-butadienes
Authors of publication	Zhang, Shaoguang; Zhan, Ming; Wang, Qifeng; Wang, Chao; Zhang, Wen-Xiong; Xi, Zhenfeng
Journal of publication	Org. Chem. Front.
Year of publication	2014
Journal volume	1
Journal issue	2
Pages of publication	130
a	9.1769 ± 0.0018 Å
b	10.289 ± 0.002 Å
c	14.62 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1380.4 ± 0.5 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	0.0534
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.121
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.168
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
244430 (current)	2019-11-28	cif/ Adding structures of 1556388, 1556389, 1556390, 1556391, 1556392 via cif-deposit CGI script.	1556391.cif