Crystallography Open Database

Information card for entry 4102521

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Structure parameters

Chemical name	4-Acetoxy-5,5-dimethylcyclopenta-1,3-diene-1,2,3-tricarboxylic acid trimethyl ester
Formula	C15 H18 O8
Calculated formula	C15 H18 O8
SMILES	O(C1=C(C(=C(C1(C)C)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)C
Title of publication	Cationic Rhodium(I) Complex-Catalyzed [3 + 2] and [2 + 1] Cycloadditions of Propargyl Esters with Electron-Deficient Alkynes and Alkenes
Authors of publication	Yu Shibata; Keiichi Noguchi; Ken Tanaka
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	7896 - 7898
a	7.30154 ± 0.00013 Å
b	8.94536 ± 0.00016 Å
c	12.5868 ± 0.0002 Å
α	75.579 ± 0.001°
β	88.793 ± 0.001°
γ	84.44 ± 0.001°
Cell volume	792.45 ± 0.02 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0369
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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