Crystallography Open Database

Information card for entry 7108985

Preview

Coordinates	7108985.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H42 N2 O10
Calculated formula	C31 H42 N2 O10
SMILES	O1C2(OC(=N\C3CCCCC3)/C(=C2C(=O)OCC)C(=O)OCC)C(=C(C\1=N\C1CCCCC1)C(=O)OCC)C(=O)OCC
Title of publication	Dual 1,3-dipolar cycloaddition of carbon dioxide: two C[double bond, length as m-dash]O bonds of CO2 react in one reaction
Authors of publication	Li-Li Zhao; Shun-Yi Wang; Xiao-Ping Xu; Shun-Jun Ji
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	2569
a	38.03 ± 0.02 Å
b	8.049 ± 0.003 Å
c	25.145 ± 0.011 Å
α	90°
β	120.622 ± 0.009°
γ	90°
Cell volume	6624 ± 5 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0964
Residual factor for significantly intense reflections	0.0724
Weighted residual factors for significantly intense reflections	0.1757
Weighted residual factors for all reflections included in the refinement	0.2269
Goodness-of-fit parameter for all reflections included in the refinement	0.986
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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