Crystallography Open Database

Information card for entry 4023909

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Structure parameters

Formula	C38 H48 N2 O8
Calculated formula	C38 H48 N2 O8
SMILES	O=C(Nc1c(OCC(C)C)cc(OCC(C)C)c(NC(=O)c2cc(ccc2OCCCC)C=O)c1)c1cc(ccc1OCCCC)C=O
Title of publication	Hydrogen Bonding-Directed Multicomponent Dynamic Covalent Assembly of Mono- and Bimacrocycles. Self-Sorting and Macrocycle Exchange
Authors of publication	Jian-Bin Lin; Xiao-Na Xu; Xi-Kui Jiang; Zhan-Ting Li
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	9403 - 9410
a	8.183 ± 0.0008 Å
b	30.249 ± 0.003 Å
c	14.6736 ± 0.0014 Å
α	90°
β	95.866 ± 0.002°
γ	90°
Cell volume	3613.1 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1857
Residual factor for significantly intense reflections	0.0717
Weighted residual factors for significantly intense reflections	0.1827
Weighted residual factors for all reflections included in the refinement	0.2237
Goodness-of-fit parameter for all reflections included in the refinement	0.857
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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