Information card for entry 7158901

Structure parameters

• Formula: C36 H32 N6 O14
• Calculated formula: C36 H32 N6 O14
• SMILES: C1(=O)c2cc3C(=O)N(C(=O)c3cc2C(=O)N1CC(=O)[O-])CC(=O)[O-].c1c(c2c(cccc2)[nH]1)C[C@@H](C(=O)O)[NH3+].c1c(c2c(cccc2)[nH]1)C[C@H](C(=O)O)[NH3+].O.O
• 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: 8.3904 ± 0.0003 Å
• b: 9.2903 ± 0.0003 Å
• c: 11.4586 ± 0.0004 Å
• α: 77.406 ± 0.002°
• β: 89.956 ± 0.002°
• γ: 77.501 ± 0.002°
• Cell volume: 850.03 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No