Information card for entry 2235895

Structure parameters

• Common name: 3-Carboxyphenylboronic acid–theophylline (1/1)
• Chemical name: 3-(Dihydroxyboranyl)benzoic acid–1,3-dimethyl-7<i>H</i>-purine-2,6-dione (1/1)
• Formula: C14 H15 B N4 O6
• Calculated formula: C14 H15 B N4 O6
• SMILES: C(=O)(c1cccc(c1)B(O)O)O.c12c(C(=O)N(C(=O)N2C)C)[nH]cn1
• Title of publication: 3-Carboxyphenylboronic acid–theophylline (1/1)
• Authors of publication: Dyulgerov, Ventsi; Nikolova, Rositsa P.; Dimova, Louiza T.; Shivachev, Boris L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2320
• a: 13.185 ± 0.004 Å
• b: 9.189 ± 0.003 Å
• c: 13.287 ± 0.004 Å
• α: 90°
• β: 109.04 ± 0.03°
• γ: 90°
• Cell volume: 1521.7 ± 0.9 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes