Information card for entry 4023241

Structure parameters

• Formula: C33 H47 Br N6 O8 Si
• Calculated formula: C33 H47 Br N6 O8 Si
• SMILES: Brc1ccc(N(c2nc3n(c(=O)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3c(OCC[Si](C)(C)C)n2)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: 10.9863 ± 0.0002 Å
• b: 11.1358 ± 0.0002 Å
• c: 16.9665 ± 0.0004 Å
• α: 76.5696 ± 0.0011°
• β: 82.8136 ± 0.001°
• γ: 71.9996 ± 0.0012°
• Cell volume: 1916.93 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No