Information card for entry 4023238

Structure parameters

• Formula: C22 H30 Br N5 O3 Si
• Calculated formula: C22 H30 Br N5 O3 Si
• SMILES: Brc1ccc(n2ncc3c(OCC[Si](C)(C)C)nc(nc23)N(C)C(=O)OC(C)(C)C)cc1
• Title of publication: A Regioselective Approach to Trisubstituted 2 (or 6)-Arylaminopyrimidine-5-carbaldehydes and Their Application in the Synthesis of Structurally and Electronically Unique G-C Base Precursors
• Authors of publication: Rachel L. Beingessner; Bo-Liang Deng; Phillip E. Fanwick; Hicham Fenniri
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 931 - 939
• a: 9.4226 ± 0.0002 Å
• b: 26.7406 ± 0.0005 Å
• c: 9.9586 ± 0.0002 Å
• α: 90°
• β: 92.25 ± 0.001°
• γ: 90°
• Cell volume: 2507.29 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No