Crystallography Open Database

Information card for entry 4025026

Preview

Coordinates	4025026.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 O4
Calculated formula	C18 H22 O4
SMILES	O1C(OC(=O)C(=C(c2ccc(cc2)C(C)(C)C)C)C1=O)(C)C
Title of publication	Asymmetric Synthesis of All-Carbon Benzylic Quaternary Stereocenters via Conjugate Addition to Alkylidene and Indenylidene Meldrum's Acids
Authors of publication	Ashraf Wilsily; Eric Fillion
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	8583 - 8594
a	10.4867 ± 0.0004 Å
b	25.6129 ± 0.0009 Å
c	12.1381 ± 0.0005 Å
α	90°
β	90.252 ± 0.001°
γ	90°
Cell volume	3260.2 ± 0.2 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	0.0894
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1347
Weighted residual factors for all reflections included in the refinement	0.1381
Goodness-of-fit parameter for all reflections included in the refinement	1.949
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4025026.html