Information card for entry 2231006

Structure parameters

• Common name: Bromhexine-PTSA salt
• Chemical name: <i>N</i>-(2-Amino-3,5-dibromobenzyl)-<i>N</i>-methylcyclohexan-1-aminium <i>p</i>-toluenesulfonate
• Formula: C21 H28 Br2 N2 O3 S
• Calculated formula: C21 H28 Br2 N2 O3 S
• SMILES: Brc1cc(Br)cc(c1N)C[NH+](C1CCCCC1)C.S(=O)(=O)([O-])c1ccc(cc1)C
• Title of publication: <i>N</i>-(2-Amino-3,5-dibromobenzyl)-<i>N</i>-methylcyclohexan-1-aminium <i>p</i>-toluenesulfonate
• Authors of publication: Maste, Meenaxi M.; Mahapatra, Sudarshan; Ramachandran, Krishna Kumar; Venugopala, K. N.; Bhat, A. R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2032
• a: 14.008 ± 0.005 Å
• b: 10.404 ± 0.005 Å
• c: 17.157 ± 0.005 Å
• α: 90°
• β: 110.148 ± 0.005°
• γ: 90°
• Cell volume: 2347.4 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1359
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes