Information card for entry 7150640

Structure parameters

• Common name: (7-benzyl-4-phenyl-6-p-tolyl-7H-pyrrolo(2,3-d)pyrimidine)
• Chemical name: (7-benzyl-4-phenyl-6-p-tolyl-7H-pyrrolo[2,3-d]pyrimidine)
• Formula: C26 H21 N3
• Calculated formula: C26 H21 N3
• SMILES: c1ccccc1c1ncnc2n(c(cc12)c1ccc(cc1)C)Cc1ccccc1
• Title of publication: Direct C‒H borylation and C‒H arylation of pyrrolo[2,3-d]pyrimidines: synthesis of 6,8-disubstituted 7-deazapurines
• Authors of publication: Klečka, Martin; Pohl, Radek; Klepetářová, Blanka; Hocek, Michal
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 866 - 868
• a: 9.8513 ± 0.0018 Å
• b: 10.4417 ± 0.0018 Å
• c: 11.565 ± 0.002 Å
• α: 101.076 ± 0.014°
• β: 114.026 ± 0.017°
• γ: 104.117 ± 0.015°
• Cell volume: 995.1 ± 0.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0007
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No