Information card for entry 4501828

Structure parameters

• Common name: 1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium mefenamate hydrate
• Chemical name: 1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium 2-[(2,3-dimethylphenyl)amino]benzoate hydrate
• Formula: C19 H28 N2 O6
• Calculated formula: C19 H28 N2 O6
• SMILES: [O-]C(=O)c1ccccc1Nc1c(c(ccc1)C)C.OCC([NH3+])(CO)CO.O
• Title of publication: Persistent CH···π Interactions in Mefenamic Acid Complexes with Cyclic and Acyclic Amines
• Authors of publication: Fonari, Marina S.; Ganin, Eduard V.; Vologzhanina, Anna V.; Antipin, Mikhail Yu.; Kravtsov, Victor Ch.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 3647
• a: 7.7773 ± 0.0016 Å
• b: 8.407 ± 0.0017 Å
• c: 15.127 ± 0.003 Å
• α: 90.642 ± 0.004°
• β: 97.981 ± 0.005°
• γ: 97.97 ± 0.004°
• Cell volume: 969.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No