Crystallography Open Database

Information card for entry 4024295

Preview

Coordinates	4024295.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H22 O6
Calculated formula	C17 H22 O6
SMILES	O1C(OC(=O)C(C1=O)C(c1cccc(c1OC)OC)(C)C)(C)C
Title of publication	Probing Persistent Intramolecular C-H...X (X = O, S, Br, Cl, and F) Bonding in Solution Using Benzyl Meldrum's Acid Derivatives
Authors of publication	Eric Fillion; Ashraf Wilsily; Dan Fishlock
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	1259 - 1267
a	10.6791 ± 0.0007 Å
b	22.3042 ± 0.0015 Å
c	13.7749 ± 0.0009 Å
α	90°
β	91.13 ± 0.001°
γ	90°
Cell volume	3280.4 ± 0.4 Å³
Cell temperature	180 ± 1 K
Ambient diffraction temperature	180 ± 1 K
Number of distinct elements	3
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	0.0689
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1222
Goodness-of-fit parameter for all reflections included in the refinement	2.241
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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