Information card for entry 1503072

Structure parameters

• Formula: C12 H16 B N3 O2
• Calculated formula: C12 H16 B N3 O2
• SMILES: N1C(=O)NC(=O)N(C)B1c1c(cc(cc1C)C)C
• Title of publication: Synthesis, characterization, and binding property of isoelectronic analogues of nucleobases, B(6)-substituted 5-aza-6-borauracils and -thymines.
• Authors of publication: Ito, Hiroshi; Yumura, Kyohei; Saigo, Kazuhiko
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 3386 - 3389
• a: 8.789 ± 0.005 Å
• b: 12.196 ± 0.005 Å
• c: 12.799 ± 0.005 Å
• α: 83.32 ± 0.005°
• β: 86.166 ± 0.005°
• γ: 71.603 ± 0.005°
• Cell volume: 1292.3 ± 1 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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: 0.0517
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No