Information card for entry 4510284

Structure parameters

• Formula: C28 H26 N4 O3
• Calculated formula: C28 H26 N4 O3
• SMILES: CCn1c2c(c(=O)c(C(=O)O)c1)ccc(C)n2.c12ccccc1[nH]cc2.c12ccccc1[nH]cc2
• Title of publication: Virtual Screening Identifies New Cocrystals of Nalidixic Acid
• Authors of publication: Grecu, Tudor; Adams, Harry; Hunter, Christopher A.; McCabe, James F.; Portell, Anna; Prohens, Rafel
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 1749
• a: 13.2492 ± 0.0002 Å
• b: 10.8238 ± 0.00014 Å
• c: 8.37998 ± 0.0001 Å
• α: 96.0718 ± 0.0008°
• β: 93.5031 ± 0.0011°
• γ: 91.5041 ± 0.001°
• Cell volume: 1192.12 ± 0.03 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 R(I) for significantly intense reflections: 3.9217
• Goodness-of-fit parameter for all reflections: 3.74
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54175 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No