Crystallography Open Database

Information card for entry 4109356

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Structure parameters

Formula	C25 H26 O4
Calculated formula	C25 H26 O4
SMILES	O(C(C)(C)C)C(=O)[C@]1(C(=O)c2c(cccc2)C1)C/C=C/CC(=O)c1ccccc1
Title of publication	Organocatalytic Asymmetric 1,6-Additions of β-Ketoesters and Glycine Imine
Authors of publication	Luca Bernardi; Jesús López-Cantarero; Barbara Niess; Karl Anker Jørgensen
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	5772 - 5778
a	8.8625 ± 0.0001 Å
b	8.8625 ± 0.0001 Å
c	47.1249 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	3205.48 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for all reflections	0.0283
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0641
Weighted residual factors for all reflections included in the refinement	0.0649
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109356.cif
178839	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/93.	4109356.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109356.cif
58122	2012-05-25	cif/ Adding structures of 4109356 via cif-deposit CGI script.	4109356.cif