Information card for entry 2006074

Structure parameters

• Chemical name: Tris(2-hydroxymethyl)methylammonium (2,6-dichlorophenyl)amino-phenylacetate (HTRIS.D)
• Formula: C18 H22 Cl2 N2 O5
• Calculated formula: C18 H22 Cl2 N2 O5
• SMILES: Clc1c(Nc2c(cccc2)CC(=O)[O-])c(Cl)ccc1.[NH3+]C(CO)(CO)CO
• Title of publication: Anti-Inflammatory Drugs. V. [Tris-(2-hydroxymethyl)methyl]ammonium 2-[(2,6-Dichlorophenyl)amino]phenylacetate (TRISH. D)
• Authors of publication: Castellari, C.; Ottani, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 482 - 486
• a: 10.152 ± 0.003 Å
• b: 9.407 ± 0.003 Å
• c: 19.448 ± 0.008 Å
• α: 90°
• β: 90.12 ± 0.03°
• γ: 90°
• Cell volume: 1857.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1153
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for all reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.067
• Goodness-of-fit parameter for all reflections: 0.996
• Goodness-of-fit parameter for significantly intense reflections: 1.086
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No