Crystallography Open Database

Information card for entry 1544067

Preview

Coordinates	1544067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 N6
Calculated formula	C16 H20 N6
SMILES	c1(ccccc1)NC1(CCCCC1)c1nnnn1CCC#N
Title of publication	Cleavable β-Cyanoethyl Isocyanide in the Ugi Tetrazole Reaction.
Authors of publication	Kroon, Edwin; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	19
Pages of publication	4762 - 4765
a	12.3916 ± 0.0007 Å
b	9.7149 ± 0.0005 Å
c	13.2453 ± 0.001 Å
α	90°
β	94.592 ± 0.006°
γ	90°
Cell volume	1589.39 ± 0.17 Å³
Cell temperature	300.05 ± 0.1 K
Ambient diffraction temperature	300.05 ± 0.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1844
Residual factor for significantly intense reflections	0.0821
Weighted residual factors for significantly intense reflections	0.1803
Weighted residual factors for all reflections included in the refinement	0.2405
Goodness-of-fit parameter for all reflections included in the refinement	0.979
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
187978 (current)	2016-11-06	cif/ Updating files of 1544067 Original log message: Adding full bibliography for 1544067.cif.	1544067.cif
186514	2016-09-11	cif/ Adding structures of 1544067 via cif-deposit CGI script.	1544067.cif