Crystallography Open Database

Information card for entry 2242601

Preview

Coordinates	2242601.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-Isopropyl-6-methyl-4-oxo-3,4-dihydropyrimidin-1-ium 2-carboxy-4,6-dinitrophenolate monohydrate
Formula	C15 H18 N4 O9
Calculated formula	C15 H18 N4 O9
SMILES	[O-]c1c(N(=O)=O)cc(N(=O)=O)cc1C(=O)O.O=c1[nH]c([nH+]c(c1)C)C(C)C.O
Title of publication	A resonance-assisted intramolecular hydrogen bond in compounds containing 2-hydroxy-3,5-dinitrobenzoic acid and its various deprotonated forms: redetermination of several related structures
Authors of publication	Fábry, Jan
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	9
Pages of publication	1344 - 1357
a	6.6691 ± 0.0003 Å
b	11.3831 ± 0.0004 Å
c	12.29 ± 0.0005 Å
α	89.727 ± 0.002°
β	76.771 ± 0.002°
γ	76.93 ± 0.002°
Cell volume	883.62 ± 0.06 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0552
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0804
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.77
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
210130 (current)	2018-08-25	cif/ hkl/ Adding structures of 2242596, 2242597, 2242598, 2242599, 2242600, 2242601, 2242602, 2242603, 2242604, 2242605, 2242606, 2242607 via cif-deposit CGI script.	2242601.cif