Information card for entry 2006560

Structure parameters

• Common name: Tyr-D-Tic
• Chemical name: tyrosyl-D-tetrahydroisoquinoline-3-carboxylic acid
• Formula: C19 H23 N2 O5.5
• Calculated formula: C19 H23 N2 O5.5
• SMILES: [NH3+][C@H](C(=O)N1[C@@H](C(=O)[O-])Cc2c(C1)cccc2)Cc1ccc(cc1)O.O.O
• Title of publication: Tyrosinium-<small>D</small>-tetrahydroisoquinoline-3-carboxylate 1.5-Hydrate and Tyrosyl-<small>D</small>-tetrahydroisoquinoline-3-carboxamide Hydrate
• Authors of publication: Deschamps, Jeffrey R.; Flippen-Anderson, Judith L.; Christi Moore; Robert Cudney; George, Clifford
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1478 - 1482
• a: 9.127 ± 0.001 Å
• b: 10.522 ± 0.001 Å
• c: 37.195 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3572 ± 0.6 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for all reflections: 0.1267
• Weighted residual factors for significantly intense reflections: 0.1207
• Goodness-of-fit parameter for all reflections: 1.063
• Goodness-of-fit parameter for significantly intense reflections: 1.083
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No