Crystallography Open Database

Information card for entry 4031718

Preview

Coordinates	4031718.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H25 N2 O3
Calculated formula	C14 H25 N2 O3
SMILES	O1C(=O)[C@@H](N[C@](C1)(C(=O)NC(C)(C)C)C)CC(C)C
Title of publication	Multicomponent Cascade Reactions of Unprotected Ketoses and Amino Acids - Access to a Defined Configured Quaternary Stereogenic Center.
Authors of publication	Richter, Celin; Nguyen Trung, Minh; Mahrwald, Rainer
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	21
Pages of publication	10849 - 10865
a	9.2507 ± 0.0013 Å
b	9.5787 ± 0.0012 Å
c	17.633 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1562.5 ± 0.3 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	0.0705
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1805
Weighted residual factors for all reflections included in the refinement	0.1904
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
170817 (current)	2015-12-06	cif/ Updating files of 4031716, 4031717, 4031718 Original log message: Adding full bibliography for 4031716--4031718.cif.	4031718.cif
169692	2015-10-23	cif/ Adding structures of 4031718 via cif-deposit CGI script.	4031718.cif