Crystallography Open Database

Information card for entry 4116590

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Coordinates	4116590.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 O6
Calculated formula	C17.001 H18 O6
SMILES	O1CC/C=C/CCOC(=O)[C@@H]2OC(O[C@H]2C1=O)c1ccccc1
Title of publication	A Strategy for Macrocyclic Ring Closure and Functionalization Aimed toward Split-Pool Syntheses
Authors of publication	Daesung Lee; Jason K. Sello; Stuart L. Schreiber
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	10648 - 10649
a	12.3563 ± 0.0002 Å
b	5.3759 ± 0.0003 Å
c	13.1034 ± 0.0007 Å
α	90°
β	111.416 ± 0.003°
γ	90°
Cell volume	810.31 ± 0.07 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0666
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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