Information card for entry 7150639

Structure parameters

• Common name: (7-benzyl-4-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan- 2-yl)-7H-pyrrolo(2
• Chemical name: (7-benzyl-4-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine)
• Formula: C25 H26 B N3 O2
• Calculated formula: C25 H26 B N3 O2
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1n(c2ncnc(c2c1)c1ccccc1)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: 12.0486 ± 0.0003 Å
• b: 12.5522 ± 0.0003 Å
• c: 15.703 ± 0.0004 Å
• α: 98.5162 ± 0.0018°
• β: 97.4398 ± 0.0018°
• γ: 103.293 ± 0.0018°
• Cell volume: 2252.52 ± 0.1 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0911
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0755
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No