Information card for entry 2103322

Structure parameters

• Common name: DL-Histidine-Malonicacid-complex
• Formula: C18 H26 N6 O12
• Calculated formula: C9 H13 N3 O6
• SMILES: [NH3+]C(C(=O)[O-])Cc1[nH]c[nH+]c1.OC(=O)CC(=O)[O-]
• Title of publication: X-ray studies on crystalline complexes involving amino acids and peptides. XXXIX. Crystal structures of malonic acid complexes of <small>DL</small>- and <small>L</small>-histidine. Preservation of aggregation pattern on reversal of chirality
• Authors of publication: Saraswathi, N.T.; Vijayan, M.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: 734 - 739
• a: 5.3643 ± 0.001 Å
• b: 25.3538 ± 0.0006 Å
• c: 8.3043 ± 0.0014 Å
• α: 90°
• β: 96.202 ± 0.015°
• γ: 90°
• Cell volume: 1122.8 ± 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: 0.0482
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes