Information card for entry 2104254

Structure parameters

• Chemical name: ((S)-2-phenylbutyric acid).(iso-nicotinamide)
• Formula: C16 H18 N2 O3
• Calculated formula: C16 H18 N2 O3
• SMILES: C(=O)([C@@H](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: 5.7059 ± 0.0003 Å
• b: 9.7727 ± 0.0004 Å
• c: 13.8321 ± 0.0007 Å
• α: 100.323 ± 0.003°
• β: 94.09 ± 0.002°
• γ: 103.881 ± 0.003°
• Cell volume: 731.37 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No