Crystallography Open Database

Information card for entry 7151278

Preview

Coordinates	7151278.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H21 N3 S
Calculated formula	C10 H21 N3 S
SMILES	S=C(N[C@H]1[C@H](N(C)C)CCCC1)NC
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	11.5762 ± 0.0004 Å
b	12.734 ± 0.0004 Å
c	16.3923 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2416.41 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0655
Weighted residual factors for all reflections included in the refinement	0.0696
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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.	7151278.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151278.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151278.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7151278.cif