Crystallography Open Database

Information card for entry 1506121

Preview

Coordinates	1506121.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-Phenyl-N'-[(1R,3S)-3-[[[(phenylamino)oxomethyl]amino] methyl]-3,5,5-trimethylcyclohexyl]urea
Formula	C24 H32 N4 O2
Calculated formula	C24 H32 N4 O2
Title of publication	Asymmetric Morita-Baylis-Hillman reaction catalyzed by isophoronediamine-derived bis(thio)urea organocatalysts.
Authors of publication	Berkessel, Albrecht; Roland, Katrin; Neudörfl, Jörg M
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	19
Pages of publication	4195 - 4198
a	9.244 ± 0.0007 Å
b	9.5634 ± 0.001 Å
c	13.502 ± 0.002 Å
α	90°
β	106.642 ± 0.006°
γ	90°
Cell volume	1143.6 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0803
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	0.956
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506121.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506121.cif
48012	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506121 via cif-deposit CGI script.	1506121.cif