Crystallography Open Database

Information card for entry 2238611

Preview

Coordinates	2238611.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>tert</i>-Butyl <i>N</i>-{[5-(5-oxohexanamido)pyridin-2-yl]amino}carbamate
Formula	C16 H24 N4 O4
Calculated formula	C16 H24 N4 O4
SMILES	O=C(Nc1ccc(nc1)NNC(=O)OC(C)(C)C)CCCC(=O)C
Title of publication	<i>tert</i>-Butyl <i>N</i>-{[5-(5-oxohexanamido)pyridin-2-yl]amino}carbamate
Authors of publication	Ronga, Luisa; Pinaud, Noel; Rimbault, Charlotte; Marchivie, Mathieu; Guillon, Jean
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1531 - o1532
a	6.2598 ± 0.0004 Å
b	9.2822 ± 0.0006 Å
c	16.0437 ± 0.0012 Å
α	84.387 ± 0.006°
β	88.957 ± 0.006°
γ	79.358 ± 0.006°
Cell volume	911.79 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0915
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1255
Weighted residual factors for all reflections included in the refinement	0.1473
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238611.cif
89549	2013-11-06	cif/ Adding structures of 2238611 via cif-deposit CGI script.	2238611.cif