Information card for entry 7112503

Structure parameters

• Chemical name: 6,7-dimethoxy-1-methyl-1,4-dihydroindeno[1,2-<i>c</i>]pyrazol-4-amine dihydrochloride
• Formula: C13 H21 Cl2 N3 O4
• Calculated formula: C13 H21 Cl2 N3 O4
• SMILES: [Cl-].c12c3c(c[nH+]n3C)C(c2cc(c(c1)OC)OC)[NH3+].[Cl-].O.O
• Title of publication: Design, synthesis and biological evaluation of novel indano- and thiaindano-pyrazoles with potential interest for Alzheimer's disease
• Authors of publication: Genest, David; Rochais, Christophe; Lecoutey, Cédric; Oliveira Santos, Jana Sopkova-de; Ballandonne, Céline; Butt-Gueulle, Sabrina; Legay, Remi; Since, Marc; Dallemagne, Patrick
• Journal of publication: MedChemComm
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 925
• a: 7.2598 ± 0.0002 Å
• b: 10.0853 ± 0.0003 Å
• c: 12.2011 ± 0.0003 Å
• α: 101.01 ± 0.001°
• β: 93.643 ± 0.002°
• γ: 100.482 ± 0.001°
• Cell volume: 857.77 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No