Information card for entry 7216179

Structure parameters

• Formula: C20 H32 N2 O8
• Calculated formula: C20 H32 N2 O8
• SMILES: O.O=C(O)[C@@H](NC(=O)c1ccc(cc1)C(=O)N[C@H](C(=O)O)CC(C)C)CC(C)C.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: 12.374 ± 0.003 Å
• b: 7.6754 ± 0.0015 Å
• c: 12.714 ± 0.003 Å
• α: 90°
• β: 107.15 ± 0.03°
• γ: 90°
• Cell volume: 1153.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No