Crystallography Open Database

Information card for entry 4023572

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Structure parameters

Formula	C28 H32 O8
Calculated formula	C28 H32 O8
SMILES	O=C1OCC2(OCC(CO2)(C)C)c2ccc(C3(OCC(CO3)(C)C)COC(=O)c3cccc1c3)cc2
Title of publication	New [4.4]Cyclophanes: Molecular Parallelograms, Triangles, Rhombuses, Pentagons, and Supramolecular Constructions
Authors of publication	Niculina Bogdan; Eric Condamine; Loïc Toupet; Yvan Ramondenc; Elena Bogdan; Ion Grosu
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	5831 - 5838
a	5.98 ± 0.001 Å
b	12.644 ± 0.001 Å
c	16.522 ± 0.001 Å
α	98.568 ± 0.008°
β	89.637 ± 0.01°
γ	92.129 ± 0.01°
Cell volume	1234.5 ± 0.2 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	293 ± 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	0.0504
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1374
Weighted residual factors for all reflections included in the refinement	0.1513
Goodness-of-fit parameter for all reflections included in the refinement	1.13
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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