Crystallography Open Database

Information card for entry 2019391

2019390 << 2019391 >> 2019392

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Structure parameters

Chemical name	1,3-Dimethyl-2,6-dioxo-7<i>H</i>-purin-9-ium bromide monohydrate
Formula	C7 H9 Cl N4 O2
Calculated formula	C7 H9 Cl N4 O2
SMILES	[Cl-].O=C1N(C(=O)N(c2[nH+]c[nH]c12)C)C
Title of publication	Four salt phases of theophylline
Authors of publication	Buist, Amanda R.; Kennedy, Alan R.; Manzie, Craig
Journal of publication	Acta Crystallographica Section C
Year of publication	2014
Journal volume	70
Journal issue	2
Pages of publication	220 - 224
a	32.081 ± 0.003 Å
b	4.5028 ± 0.0003 Å
c	12.8256 ± 0.001 Å
α	90°
β	103.524 ± 0.009°
γ	90°
Cell volume	1801.3 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.126
Weighted residual factors for all reflections included in the refinement	0.1297
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301798 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure.	2019391.cif
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019391.cif
104748	2014-03-11	cif/ hkl/ Adding structures of 2019388, 2019389, 2019390, 2019391 via cif-deposit CGI script.	2019391.cif