Crystallography Open Database

Information card for entry 4118118

Preview

Coordinates	4118118.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H25 N O4
Calculated formula	C22 H25 N O4
SMILES	O=C(OC)C1(Cc2c(nc(c(c2C1)C)[C@H](C)c1ccccc1)C)C(=O)OC
Title of publication	Iridium-Catalyzed [2 + 2 + 2] Cycloaddition of α,ω-Diynes with Nitriles
Authors of publication	Gen Onodera; Yoshihisa Shimizu; Jun-na Kimura; Junya Kobayashi; Yukiko Ebihara; Kei Kondo; Ken Sakata; Ryo Takeuchi
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	10515 - 10531
a	9.1978 ± 0.0002 Å
b	13.4682 ± 0.0003 Å
c	15.3589 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1902.63 ± 0.07 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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 significantly intense reflections	0.037
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4118118.html