Crystallography Open Database

Information card for entry 4114893

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Structure parameters

Formula	C20 H26 O9
Calculated formula	C20 H26 O9
SMILES	O=C(OCC)C(=C\C1=C(C(=O)CC)CC(C(=O)OC)(C(=O)OC)C1)\C(=O)OCC
Title of publication	Ruthenium(II)-Catalyzed [2 + 2 + 2] Cycloaddition of 1,6-Diynes with Tricarbonyl Compounds
Authors of publication	Yoshihiko Yamamoto; Hideyuki Takagishi; Kenji Itoh
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	6844 - 6845
a	8.9287 ± 0.0005 Å
b	9.9445 ± 0.0005 Å
c	12.401 ± 0.0007 Å
α	95.166 ± 0.001°
β	106.82 ± 0.001°
γ	96.277 ± 0.001°
Cell volume	1039.07 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0625
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1765
Weighted residual factors for all reflections included in the refinement	0.1911
Goodness-of-fit parameter for all reflections included in the refinement	0.811
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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