Information card for entry 2104252

Structure parameters

• Chemical name: ((RS)-2-phenylbutyric acid).(iso-nicotinamide)
• Formula: C16 H18 N2 O3
• Calculated formula: C16 H18 N2 O3
• SMILES: C(=O)(C(CC)c1ccccc1)O.c1(ccncc1)C(=O)N
• Title of publication: Chiral carboxylic acids and their effects on melting-point behaviour in co-crystals with isonicotinamide
• Authors of publication: Lemmerer, Andreas; Báthori, Nikoletta B.; Bourne, Susan A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: 780 - 790
• a: 5.7543 ± 0.0005 Å
• b: 9.6867 ± 0.0008 Å
• c: 13.7434 ± 0.0012 Å
• α: 102.056 ± 0.005°
• β: 93.206 ± 0.004°
• γ: 103.524 ± 0.005°
• Cell volume: 723.96 ± 0.11 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: 0.0632
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No