Information card for entry 2202036

Structure parameters

• Chemical name: DL-valine hemifumaric acid
• Formula: C14 H26 N2 O8
• Calculated formula: C14 H26 N2 O8
• SMILES: C(=O)(C(C(C)C)[NH3+])[O-].C(=C\C(=O)O)/C(=O)O.C(=O)(C(C(C)C)[NH3+])[O-]
• Title of publication: <small>DL</small>-Valine-fumaric acid (2/1)
• Authors of publication: M. Alagar; R. V. Krishnakumar; M. Subha Nandhini; S. Natarajan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: o857 - o859
• a: 24.417 ± 0.004 Å
• b: 7.5713 ± 0.001 Å
• c: 10.013 ± 0.002 Å
• α: 90°
• β: 109.268 ± 0.01°
• γ: 90°
• Cell volume: 1747.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes