Information card for entry 7240059

Structure parameters

• Formula: C16 H17 N O4
• Calculated formula: C16 H17 N O4
• SMILES: C(c1ccccc1)(CC(=O)[O-])C(=O)O.[NH3+]c1ccccc1
• Title of publication: Systematic comparison of racemic and enantiopure multicomponent crystals of phenylsuccinic acid—the role of chirality
• Authors of publication: Odounga Odounga, Jean-Eudes; Báthori, Nikoletta B.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 9.531 ± 0.0019 Å
• b: 8.303 ± 0.0017 Å
• c: 9.885 ± 0.002 Å
• α: 90°
• β: 111.82 ± 0.03°
• γ: 90°
• Cell volume: 726.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No