Crystallography Open Database

Information card for entry 1518349

Preview

Coordinates	1518349.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 N5 O4
Calculated formula	C14 H13 N5 O4
SMILES	O=C1NC(=O)C(=N[O-])C(=O)N1.[NH3+]c1c2cccc(c2ccc1)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	11.47 ± 0.007 Å
b	5.221 ± 0.003 Å
c	23.203 ± 0.014 Å
α	90°
β	98.103 ± 0.019°
γ	90°
Cell volume	1375.6 ± 1.4 Å³
Cell temperature	199 ± 2 K
Ambient diffraction temperature	199 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1312
Residual factor for significantly intense reflections	0.0812
Weighted residual factors for significantly intense reflections	0.1829
Weighted residual factors for all reflections included in the refinement	0.2105
Goodness-of-fit parameter for all reflections included in the refinement	0.931
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.	1518349.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.	1518349.cif
128005	2014-11-29	cif/ Adding structures of 1518349 via cif-deposit CGI script.	1518349.cif