Information card for entry 7228349

Structure parameters

• Chemical name: 7-(4-Chlorophenyl)-3-iodo-2-methylpyrazolo[1,5-a]pyrimidine
• Formula: C13 H9 Cl I N3
• Calculated formula: C13 H9 Cl I N3
• SMILES: Ic1c2n(nc1C)c(c1ccc(Cl)cc1)ccn2
• Title of publication: Simple access toward 3-halo- and 3-nitro-pyrazolo[1,5-a]pyrimidines through a one-pot sequence
• Authors of publication: Castillo, Juan-Carlos; Rosero, Hernán-Alejandro; Portilla, Jaime
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 45
• Pages of publication: 28483
• a: 8.1315 ± 0.0006 Å
• b: 12.4851 ± 0.0008 Å
• c: 14.5014 ± 0.0007 Å
• α: 105.748 ± 0.005°
• β: 105.605 ± 0.006°
• γ: 99.832 ± 0.006°
• Cell volume: 1316.7 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0589
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No