Information card for entry 7240320

Structure parameters

• Common name: DL-phenyllactic acid isonicotinamide
• Chemical name: (R,S)-2-hydroxy-3-phenylpropionic acid isonicotinamide
• Formula: C15 H16 N2 O4
• Calculated formula: C15 H16 N2 O4
• Title of publication: Invitation to Submit: The Cambridge Structural Database Structural Similarity in Chiral-Achiral Multi-Component Crystals
• Authors of publication: Scowen, Ian J.; Alomar, Taghrid Saad; Munshi, Tasnim; Seaton, Colin Cormack
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 5.3395 ± 0.0005 Å
• b: 11.3914 ± 0.0015 Å
• c: 11.6131 ± 0.0013 Å
• α: 78.849 ± 0.009°
• β: 82.062 ± 0.008°
• γ: 81.076 ± 0.009°
• Cell volume: 680.36 ± 0.14 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: 0.1038
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 0.79
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No