Information card for entry 7210467

Structure parameters

• Common name: 1-(9H-carbazol-9-yl)-3-(4,6-dimethylsulfanyl-1H-pyrazolo (3,4- d)pyrimidin-1-yl)-2-methylenepropane
• Chemical name: 1-(9H-carbazol-9-yl)-3-(4,6-dimethylsulfanyl-1H-pyrazolo [3,4-d]pyrimidin-1-yl)-2-methylenepropane
• Formula: C23 H21 N5 S2
• Calculated formula: C23 H21 N5 S2
• SMILES: c1cccc2c1n(CC(=C)Cn1c3c(cn1)c(nc(n3)SC)SC)c1ccccc21
• Title of publication: An alternative to ‘propylene/Leonard linker’ for studying arene interactions in flexible pyrazolo[3,4-d]pyrimidine core based models both at molecular and supramolecular levels
• Authors of publication: Avasthi, Kamlakar; Ansari, Amantullah; Kant, Ruchir; Maulik, Prakas R.; Ravikumar, Krishnan; Chattopadhyay, Partha; Adhikary, Nirmal D.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 2039
• a: 10.1518 ± 0.001 Å
• b: 8.7585 ± 0.0009 Å
• c: 24.492 ± 0.003 Å
• α: 90°
• β: 101.961°
• γ: 90°
• Cell volume: 2130.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No