Information card for entry 7217996

Structure parameters

• Formula: C18 H28 N2 O8
• Calculated formula: C18 H28 N2 O8
• SMILES: O.O.O=C(c1ccc(cc1)C(=O)N[C@H](C(=O)O)C(C)C)N[C@@H](C(=O)O)C(C)C
• 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: 10.5665 ± 0.001 Å
• b: 7.6596 ± 0.0007 Å
• c: 12.8714 ± 0.0011 Å
• α: 90°
• β: 106.949 ± 0.002°
• γ: 90°
• Cell volume: 996.5 ± 0.16 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: 0.1041
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.2045
• Weighted residual factors for all reflections included in the refinement: 0.2254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7216180
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No