Information card for entry 7158900

Structure parameters

• Formula: C19 H20 N4 O9
• Calculated formula: C19 H20 N4 O9
• SMILES: c1[nH]c2ccccc2c1C[C@@H](C(=O)[O-])[NH3+].c1c(cc(cc1C(=O)O)N(=O)=O)N(=O)=O.OC
• Title of publication: Tryptophan association in water driven by charge-transfer interactions with electron-deficient aromatic haptens
• Authors of publication: Sánchez Santos, Estela; Garrido-González, José J.; Fuentes de Arriba, Angel L.; Rodríguez-Sahagún, Ligzajaya; Habib, Asmaa; Sanz, Francisca; Martin del Valle, Eva; Rodriguez Moran, Joaquin; Alcazar, Victoria
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 7.2094 ± 0.0004 Å
• b: 7.5386 ± 0.0003 Å
• c: 19.1587 ± 0.0008 Å
• α: 90°
• β: 98.214 ± 0.003°
• γ: 90°
• Cell volume: 1030.57 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0565
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No