Information card for entry 2104251

Structure parameters

• Chemical name: ((R)-2-phenylpropionic acid).(iso-nicotinamide)
• Formula: C15 H16 N2 O3
• Calculated formula: C15 H16 N2 O3
• SMILES: C(=O)([C@H](C)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: 32.006 ± 0.002 Å
• b: 5.4698 ± 0.0004 Å
• c: 20.8451 ± 0.001 Å
• α: 90°
• β: 128.69 ± 0.003°
• γ: 90°
• Cell volume: 2848.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1109
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No