Information card for entry 7216177

Structure parameters

• Formula: C14 H20 N2 O8
• Calculated formula: C14 H20 N2 O8
• SMILES: C(=O)([C@H](C)NC(=O)c1ccc(cc1)C(=O)N[C@@H](C)C(=O)O)O.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: 7.7195 ± 0.0005 Å
• b: 8.2128 ± 0.0005 Å
• c: 26.4533 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1677.11 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1123
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No