Crystallography Open Database

Information card for entry 4027069

Preview

Coordinates	4027069.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 O6
Calculated formula	C22 H24 O6
SMILES	O=C1c2ccccc2CC[C@]21[C@@H](C=C(O[C@@H]2OC(=O)C)C(=O)OCC)C1CC1
Title of publication	Bifuctional Amino-Squaramides Catalyzed Asymmetric Spiroannulation Cascades with Aliphatic β,γ-Unsaturated α-Keto Esters: Controlling an Aldehyde Enolate
Authors of publication	Xiaoqin Wang; Weijun Yao; Zhihui Yao; Cheng Ma
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2959 - 2965
a	9.3573 ± 0.0002 Å
b	9.3573 ± 0.0002 Å
c	40.4414 ± 0.0015 Å
α	90°
β	90°
γ	120°
Cell volume	3066.61 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.0937
Residual factor for significantly intense reflections	0.0896
Weighted residual factors for significantly intense reflections	0.2641
Weighted residual factors for all reflections included in the refinement	0.269
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178449 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70.	4027069.cif
81137	2013-04-14	cif/ Adding structures of 4027069 via cif-deposit CGI script.	4027069.cif