Crystallography Open Database

Information card for entry 4122891

Preview

Coordinates	4122891.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H39 Br O3
Calculated formula	C32 H39 Br O3
SMILES	Brc1ccc(cc1)[C@@H](c1cc(c(O)c(C(C)(C)C)c1)C(C)(C)C)[C@@H](Cc1ccccc1)COC(=O)C
Title of publication	A New Organocatalytic Concept for Asymmetric α-Alkylation of Aldehydes.
Authors of publication	Caruana, Lorenzo; Kniep, Florian; Johansen, Tore Kiilerich; Poulsen, Pernille H.; Jørgensen, Karl Anker
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141104124641007
a	16.508 ± 0.0006 Å
b	9.0189 ± 0.0004 Å
c	20.058 ± 0.0008 Å
α	90°
β	104.827 ± 0.004°
γ	90°
Cell volume	2886.9 ± 0.2 Å³
Cell temperature	101 ± 2 K
Ambient diffraction temperature	101 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0974
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.135
Goodness-of-fit parameter for all reflections included in the refinement	1.0644
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179030 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/28.	4122891.cif
126257	2014-11-05	cif/ Adding structures of 4122891 via cif-deposit CGI script.	4122891.cif