Crystallography Open Database

Information card for entry 7151273

Preview

Coordinates	7151273.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H25 F6 N3 O
Calculated formula	C21 H25 F6 N3 O
SMILES	[C@@H]1([C@@H](CCCC1)NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N(CC=C)CC=C
Title of publication	Structural optimization of thiourea-based bifunctional organocatalysts for the highly enantioselective dynamic kinetic resolution of azlactones.
Authors of publication	Berkessel, Albrecht; Mukherjee, Santanu; Müller, Thomas N; Cleemann, Felix; Roland, Katrin; Brandenburg, Marc; Neudörfl, Jörg-M; Lex, Johann
Journal of publication	Organic & biomolecular chemistry
Year of publication	2006
Journal volume	4
Journal issue	23
Pages of publication	4319 - 4330
a	9.384 ± 0.001 Å
b	9.969 ± 0.001 Å
c	12.623 ± 0.001 Å
α	81.56 ± 0.01°
β	89.69 ± 0.01°
γ	71.13 ± 0.01°
Cell volume	1104.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1332
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1491
Weighted residual factors for all reflections included in the refinement	0.176
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
180298 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/12.	7151273.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151273.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151273.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7151273.cif