Information card for entry 1505183

Structure parameters

• Common name: caffeine 3-hydroxy-2-naphthoic acid
• Formula: C19 H18 N4 O5
• Calculated formula: C19 H18 N4 O5
• SMILES: O=C1N(C)C(=O)N(C)c2ncn(C)c12.OC(=O)c1cc2ccccc2cc1O
• Title of publication: Co-Crystals of Caffeine and Hydroxy-2-naphthoic Acids: Unusual Formation of the Carboxylic Acid Dimer in the Presence of a Heterosynthon
• Authors of publication: Bučar, Dejan-Krešimir; Henry, Rodger F.; Lou, Xiaochun; Duerst, Richard W.; Borchardt, Thomas B.; MacGillivray, Leonard R.; Zhang, Geoff G. Z.
• Journal of publication: Molecular Pharmaceutics
• Year of publication: 2007
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 339
• a: 9.04 ± 0.009 Å
• b: 24.42 ± 0.02 Å
• c: 8.654 ± 0.008 Å
• α: 90°
• β: 117.015 ± 0.014°
• γ: 90°
• Cell volume: 1702 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1038
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.559
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No