Information card for entry 2238009

Structure parameters

• Chemical name: 7-Chloro-5-methyl-2-phenylpyrazolo[1,5-<i>a</i>]pyrimidine
• Formula: C13 H10 Cl N3
• Calculated formula: C13 H10 Cl N3
• SMILES: Cc1cc(Cl)n2c(n1)cc(n2)c1ccccc1
• Title of publication: 7-Chloro-5-methyl-2-phenylpyrazolo[1,5-<i>a</i>]pyrimidine
• Authors of publication: Bassoude, Ibtissam; Berteina-Raboin, Sabine; Essassi, El Mokhtar; Guillaumet, Gérald; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o749
• a: 6.5993 ± 0.0002 Å
• b: 12.6166 ± 0.0004 Å
• c: 13.8702 ± 0.0005 Å
• α: 90°
• β: 100.131 ± 0.002°
• γ: 90°
• Cell volume: 1136.84 ± 0.06 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: 0.0412
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No