Information card for entry 7216178

Structure parameters

• Formula: C20 H30 N2 O7
• Calculated formula: C20 H30 N2 O7
• SMILES: O=C([C@@H](NC(=O)c1ccc(C(=O)N[C@H](C(=O)O)[C@H](CC)C)cc1)[C@@H](C)CC)O.O
• Title of publication: Crystal structures and hydrogen bond analysis of five amino acid conjugates of terephthalic and benzene-1,2,3-tricarboxylic acids
• Authors of publication: Karmakar, Anirban; Oliver, Clive L.; Platero-Prats, Ana E.; Laurila, Elina; Öhrström, Lars
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 35
• Pages of publication: 8243
• a: 6.9544 ± 0.0005 Å
• b: 11.7552 ± 0.0008 Å
• c: 26.8723 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2196.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1196
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No