Crystallography Open Database

Information card for entry 4118117

Preview

Structure parameters

Formula	C23 H21 N3 O4
Calculated formula	C23 H21 N3 O4
SMILES	O=C(OC)C1(Cc2c(c(nc(c2C1)c1ncccc1)c1ncccc1)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	10.8423 ± 0.0006 Å
b	15.7551 ± 0.0008 Å
c	11.7158 ± 0.0006 Å
α	90°
β	101.55 ± 0.001°
γ	90°
Cell volume	1960.78 ± 0.18 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
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	0.0401
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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/4118117.html