Information card for entry 2021005

Structure parameters

• Chemical name: 1-{[1-(1-<i>tert</i>-Butoxycarbonyl)-<i>L</i>-prolyl]amino}terephthalic acid 2.24-hydrate
• Formula: C18 H26.48 N2 O9.24
• Calculated formula: C18 H26.48 N2 O9.24
• 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: 16.3993 ± 0.0012 Å
• b: 12.5755 ± 0.0011 Å
• c: 21.2196 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4376.1 ± 0.6 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Goodness-of-fit parameter for all reflections: 1.4151
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 0.399962 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes