Information card for entry 2241433

Structure parameters

• Common name: Butylparaben isonicotinamide
• Chemical name: Butyl 4-hydroxybenzoate‒isonicotinamide (1/1)
• Formula: C17 H20 N2 O4
• Calculated formula: C17 H20 N2 O4
• SMILES: O(C(=O)c1ccc(O)cc1)CCCC.O=C(N)c1ccncc1
• Title of publication: Crystal structure of the co-crystal butylparaben‒isonicotinamide (1/1)
• Authors of publication: Bhardwaj, Rajni M.; Yang, Huaiyu; Florence, Alastair J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 1
• Pages of publication: 53 - 55
• a: 5.6257 ± 0.0006 Å
• b: 9.8661 ± 0.0011 Å
• c: 14.3979 ± 0.0015 Å
• α: 90.834 ± 0.007°
• β: 91.431 ± 0.007°
• γ: 91.645 ± 0.007°
• Cell volume: 798.47 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0734
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes