Information card for entry 1502659

Structure parameters

• Chemical name: N,5-Dimethyl-3-(phenylsulfonyl)-7,8-dihydro-6H-cyclopenta[e]pyrazolo[1,5-a]pyrimidin-2-amine
• Formula: C17 H18 N4 O2 S
• Calculated formula: C17 H18 N4 O2 S
• SMILES: S(=O)(=O)(c1c(nn2c3CCCc3c(nc12)C)NC)c1ccccc1
• Title of publication: (3-Phenylsulfonylcycloalkano[e and d]pyrazolo[1,5-a]pyrimidin-2-yl)amines: potent and selective antagonists of the serotonin 5-HT6 receptor.
• Authors of publication: Ivachtchenko, Alexandre V.; Dmitriev, Dmitri E.; Golovina, Elena S.; Kadieva, Madina G.; Koryakova, Angela G.; Kysil, Volodymyr M.; Mitkin, Oleg D.; Okun, Ilya M.; Tkachenko, Sergey E.; Vorobiev, Anton A.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2010
• Journal volume: 53
• Journal issue: 14
• Pages of publication: 5186 - 5196
• a: 8.187 ± 0.004 Å
• b: 10.274 ± 0.005 Å
• c: 11.169 ± 0.005 Å
• α: 116.031 ± 0.011°
• β: 92.445 ± 0.01°
• γ: 108.955 ± 0.01°
• Cell volume: 779.2 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1205
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No