Crystallography Open Database

Information card for entry 4118120

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Structure parameters

Formula	C41 H37 N5 O8
Calculated formula	C41 H37 N5 O8
SMILES	O(C(=O)C1(C(=O)OC)Cc2c(nc(c3nc(c4nc(c5ncccc5)c5c(CC(C5)(C(=O)OC)C(=O)OC)c4C)ccc3)c(c2C1)C)c1ncccc1)C
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	10.9994 ± 0.0013 Å
b	11.0376 ± 0.0013 Å
c	15.942 ± 0.003 Å
α	94.613 ± 0.002°
β	93.838 ± 0.002°
γ	114.641 ± 0.001°
Cell volume	1742.7 ± 0.4 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0973
Residual factor for significantly intense reflections	0.0761
Weighted residual factors for significantly intense reflections	0.2411
Weighted residual factors for all reflections included in the refinement	0.2914
Goodness-of-fit parameter for all reflections included in the refinement	1.192
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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