Crystallography Open Database

Information card for entry 2021130

2021129 << 2021130 >> 2021131

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Structure parameters

Common name	Theophylline–3,4-dihydroxybenzoic acid (1/1)
Chemical name	1,3-Dimethyl-2,3,6,7-tetrahydro-1<i>H</i>-purine-2,6-dione–\ 3,4-dihydroxybenzoic acid (1/1)
Formula	C14 H14 N4 O6
Calculated formula	C14 H14 N4 O6
SMILES	c1(cc(c(cc1)O)O)C(=O)O.C1(=O)N(c2c(C(=O)N1C)[nH]cn2)C
Title of publication	Binary polymorphic cocrystals: an update on the available literature in the Cambridge Structural Database, including a new polymorph of the pharmaceutical 1:1 cocrystal theophylline–3,4-dihydroxybenzoic acid
Authors of publication	Mnguni, Malitsatsi J.; Michael, Joseph P.; Lemmerer, Andreas
Journal of publication	Acta Crystallographica Section C
Year of publication	2018
Journal volume	74
Journal issue	6
a	6.7095 ± 0.0003 Å
b	13.7764 ± 0.0006 Å
c	30.7205 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2839.6 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1007
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301801 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure.	2021130.cif 2021130.hkl
207943	2018-05-23	cif/ hkl/ Adding structures of 2021130 via cif-deposit CGI script.	2021130.cif 2021130.hkl