Information card for entry 2238344

Structure parameters

• Chemical name: 5-(4-Chlorophenyl)-7-(4-methylphenyl)-4-(pyrrolidin-1-yl)-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidine
• Formula: C23 H21 Cl N4
• Calculated formula: C23 H21 Cl N4
• SMILES: Cc1ccc(cc1)n1cc(c2c1ncnc2N1CCCC1)c1ccc(cc1)Cl
• Title of publication: 5-(4-Chlorophenyl)-7-(4-methylphenyl)-4-(pyrrolidin-1-yl)-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidine
• Authors of publication: Patel, Urmila H.; Modh, Rajesh D.; Shah, Dhaval A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1286 - o1287
• a: 8.967 ± 0.003 Å
• b: 15.367 ± 0.005 Å
• c: 15.96 ± 0.002 Å
• α: 69.21 ± 0.017°
• β: 75.653 ± 0.016°
• γ: 76.52 ± 0.03°
• Cell volume: 1966.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1223
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes