Information card for entry 4023237

Structure parameters

• Formula: C22 H32 Br N5 O4 Si
• Calculated formula: C22 H32 Br N5 O4 Si
• SMILES: Brc1ccc(Nc2nc(nc(OCC[Si](C)(C)C)c2/C=N/O)N(C(=O)OC(C)(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: 12.7124 ± 0.0002 Å
• b: 9.7122 ± 0.0002 Å
• c: 20.7595 ± 0.0004 Å
• α: 90°
• β: 93.423 ± 0.001°
• γ: 90°
• Cell volume: 2558.51 ± 0.14 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No