Information card for entry 2200594

Structure parameters

• Formula: C7 H11 N O6
• Calculated formula: C7 H11 N O6
• SMILES: OC(=O)CC[NH3+].OC(=O)/C=C/C(=O)[O-]
• Title of publication: β-Alaninium maleate
• Authors of publication: Rajagopal, K.; Krishnakumar, R. V.; Natarajan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: o922 - o924
• a: 5.4186 ± 0.0011 Å
• b: 22.951 ± 0.005 Å
• c: 7.4518 ± 0.0015 Å
• α: 90 ± 0.017°
• β: 99.73 ± 0.016°
• γ: 90 ± 0.018°
• Cell volume: 913.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for all reflections included in the refinement: 0.1895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes