Information card for entry 7240056

Structure parameters

• Formula: C15 H15 N3 O5
• Calculated formula: C15 H15 N3 O5
• 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: 5.7726 ± 0.0012 Å
• b: 7.9815 ± 0.0016 Å
• c: 16.594 ± 0.003 Å
• α: 99.36 ± 0.03°
• β: 99.28 ± 0.03°
• γ: 97.44 ± 0.03°
• Cell volume: 734.9 ± 0.3 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: 0.0553
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No