Information card for entry 2216569

Structure parameters

• Chemical name: 2,2,4-Trimethyl-2,3-dihydro-1H-1,5-benzodiazepin-5-ium 3,5-dihydroxybenzoate
• Formula: C19 H22 N2 O4
• Calculated formula: C19 H22 N2 O4
• SMILES: O=C([O-])c1cc(O)cc(O)c1.N1c2ccccc2[NH+]=C(CC1(C)C)C
• Title of publication: 2,2,4-Trimethyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepin-5-ium 3,5-dihydroxybenzoate
• Authors of publication: Pallepogu Raghavaiah
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4909 - o4909
• a: 18.718 ± 0.004 Å
• b: 9.924 ± 0.002 Å
• c: 9.696 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1801.1 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0378
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes