Information card for entry 2235256

Structure parameters

• Chemical name: 1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-aminium bromide monohydrate
• Formula: C11 H16 Br N3 O2
• Calculated formula: C11 H16 Br N3 O2
• SMILES: O=c1n(n(c(c1[NH3+])C)C)c1ccccc1.[Br-].O
• Title of publication: 1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-aminium bromide monohydrate
• Authors of publication: Yang, Yan-Yun; Xu, Liang; Kang, Ting-Guo; Chen, Ting; Wu, Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1964
• a: 14.908 ± 0.0019 Å
• b: 15.3961 ± 0.0019 Å
• c: 11.1501 ± 0.0014 Å
• α: 90°
• β: 93.657 ± 0.002°
• γ: 90°
• Cell volume: 2554 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes