Crystallography Open Database

Information card for entry 4020881

4020880 << 4020881 >> 4020882

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Coordinates	4020881.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 O6
Calculated formula	C28 H28 O6
SMILES	C1=CC(=O)OCC(=CCOc2ccc(cc2)C=CC(=O)OCC(=CCOc2ccc1cc2)C)C
Title of publication	Synthesis of a Pondaplin Dimer and Trimer. Aromatic Interactions in Novel Macrocycles
Authors of publication	Michael S. Leonard; Patrick J. Carroll; Madeleine M. Joullié
Journal of publication	Journal of Organic Chemistry
Year of publication	2004
Journal volume	69
Pages of publication	2526 - 2531
a	16.2423 ± 0.0004 Å
b	7.2172 ± 0.0003 Å
c	19.3736 ± 0.0006 Å
α	90°
β	94.098 ± 0.002°
γ	90°
Cell volume	2265.24 ± 0.13 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1089
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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