Information card for entry 2021008

Structure parameters

• Chemical name: 1-(<i>L</i>-Prolylamino)terephthalic acid
• Formula: C13 H14 N2 O5
• Calculated formula: C13 H14 N2 O5
• SMILES: [O-]C(=O)c1c(NC(=O)[C@H]2[NH2+]CCC2)cc(cc1)C(=O)O
• Title of publication: Optically active derivatives of terephthalic acid: four crystal structures from two powder patterns
• Authors of publication: Veselovsky, Vladimir V.; Lozanova, Antonina V.; Isaeva, Vera I.; Lobova, Anna A.; Fitch, Andrew N.; Chernyshev, Vladimir V.
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• a: 17.4407 ± 0.0013 Å
• b: 9.7795 ± 0.0009 Å
• c: 7.0567 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1203.6 ± 0.19 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 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
• Goodness-of-fit parameter for all reflections: 1.8037
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 0.399962 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes