Crystallography Open Database

Information card for entry 1518350

Preview

Coordinates	1518350.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H16 N6 O6
Calculated formula	C11 H16 N6 O6
SMILES	O=C1NC(=O)C(=N[O-])C(=O)N1.O.O.[NH2+]=C(c1ccc(N)cc1)N
Title of publication	Solid-state determination of hop bitter acids in beer by UV-MALDI-Orbitrap Mass spectrometry
Authors of publication	Ivanova, B.; Spiteller, M.
Journal of publication	Journal of Food Measurement and Characterization
Year of publication	2014
Journal volume	8
Journal issue	4
Pages of publication	343 - 355
a	7.019 ± 0.003 Å
b	8.246 ± 0.004 Å
c	13.185 ± 0.006 Å
α	101.75 ± 0.013°
β	101.632 ± 0.013°
γ	97.841 ± 0.013°
Cell volume	719.2 ± 0.6 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 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	0.129
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.16
Weighted residual factors for all reflections included in the refinement	0.1953
Goodness-of-fit parameter for all reflections included in the refinement	0.933
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.	1518350.cif
132135	2015-02-21	cif/1/51/83/ (antanas@koala.ibt.lt) Updating bibliography and replacing extra author information in the '_chemical_name_systematic' tag value with '?' for CIFs 1518349, 1518350.	1518350.cif
128006	2014-11-29	cif/ Adding structures of 1518350 via cif-deposit CGI script.	1518350.cif