Crystallography Open Database

Information card for entry 4132134

Preview

Coordinates	4132134.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22
Calculated formula	C22 H22
SMILES	c1(ccccc1)C1=C([C@@H]2[C@H]1CCCC2)/C=C/c1ccccc1.c1(ccccc1)C1=C([C@H]2[C@@H]1CCCC2)/C=C/c1ccccc1
Title of publication	Au-Catalyzed Intermolecular [2+2] Cycloadditions between Chloroalkynes and Unactivated Alkenes.
Authors of publication	Bai, Yu-Bin; Luo, Zaigang; Wang, Yuguang; Gao, Jin-Ming; Zhang, Liming
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	17
Pages of publication	5860 - 5865
a	5.1746 ± 0.0008 Å
b	8.6038 ± 0.0012 Å
c	35.456 ± 0.006 Å
α	90°
β	90.339 ± 0.008°
γ	90°
Cell volume	1578.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0797
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242176 (current)	2019-11-26	cif/ Adding structures of 4132134 via cif-deposit CGI script.	4132134.cif