Information card for entry 4510285

Structure parameters

• Formula: C24 H22 N2 O4
• Calculated formula: C24 H22 N2 O4
• SMILES: c1(c(cccc1)c1ccccc1)O.CCN1C=C(C(=O)c2ccc(nc12)C)C(=O)O
• 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: 19.3678 ± 0.0002 Å
• b: 13.85573 ± 0.0001 Å
• c: 7.72653 ± 0.00005 Å
• α: 90°
• β: 95.03 ± 0.0007°
• γ: 90°
• Cell volume: 2065.47 ± 0.03 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 R(I) for significantly intense reflections: 5.1593
• Goodness-of-fit parameter for all reflections: 6
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No