Crystallography Open Database

Information card for entry 1513441

Preview

Coordinates	1513441.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H29 N3 O2
Calculated formula	C20 H29 N3 O2
SMILES	N1=NC[C@H]2[C@@]1([C@H](N(CC2)[C@H](C)c1ccccc1)C)C(=O)OC(C)(C)C
Title of publication	Asymmetric Domino Aza-Michael Addition/[3 + 2] Cycloaddition Reactions as a Versatile Approach to α,β,γ-Triamino Acid Derivatives.
Authors of publication	Kapras, Vojtěch; Pohl, Radek; Císařová, Ivana; Jahn, Ullrich
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	4
Pages of publication	1088 - 1091
a	10.1265 ± 0.0002 Å
b	10.6178 ± 0.0002 Å
c	18.064 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1942.26 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0392
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.0847
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	1513441.cif
104574	2014-03-11	cif/ Adding structures of 1513441 via cif-deposit CGI script.	1513441.cif