Information card for entry 2104250

Structure parameters

• Chemical name: ((RS)-2-phenylpropionic acid).(iso-nicotinamide)
• Formula: C15 H16 N2 O3
• Calculated formula: C15 H16 N2 O3
• SMILES: OC(=O)C(c1ccccc1)C.NC(=O)c1ccncc1
• 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: 31.899 ± 0.003 Å
• b: 5.4007 ± 0.0005 Å
• c: 20.8815 ± 0.0016 Å
• α: 90°
• β: 128.319 ± 0.003°
• γ: 90°
• Cell volume: 2822.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1046
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No