Information card for entry 1505184

Structure parameters

• Formula: C19 H18 N4 O5
• Calculated formula: C19 H18 N4 O5
• SMILES: Cn1cnc2c1C(=O)N(C)C(=O)N2C.Oc1ccc2c(c1)ccc(c2)C(=O)O
• 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: 8.029 ± 0.003 Å
• b: 8.592 ± 0.003 Å
• c: 13.996 ± 0.005 Å
• α: 106.475 ± 0.005°
• β: 98.162 ± 0.005°
• γ: 104.904 ± 0.006°
• Cell volume: 870.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0757
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.53
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No