Crystallography Open Database

Information card for entry 4109059

Preview

Coordinates	4109059.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 Br N O4
Calculated formula	C22 H28 Br N O4
SMILES	Brc1ccc(cc1)CC[C@](C(=O)OC(C)(C)C)(/C=C\C(=O)OC(C)(C)C)C#N
Title of publication	New, Chiral Phase Transfer Catalysts for Effecting Asymmetric Conjugate Additions of α-Alkyl-α-cyanoacetates to Acetylenic Esters
Authors of publication	Xisheng Wang; Masanori Kitamura; Keiji Maruoka
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	1038 - 1039
a	5.8517 ± 0.0003 Å
b	18.9534 ± 0.0006 Å
c	20.9196 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2320.18 ± 0.15 Å³
Cell temperature	143.1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.061
Weighted residual factors for all reflections included in the refinement	0.1652
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4109059.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109059.cif
57810	2012-05-21	cif/ Adding structures of 4109059 via cif-deposit CGI script.	4109059.cif