Information card for entry 1503073

Structure parameters

• Formula: C18 H24 B Cl3 N6 O2
• Calculated formula: C18 H24 B Cl3 N6 O2
• SMILES: ClC(Cl)Cl.O=C1NC(=O)N(B(N1)c1c(cc(cc1C)C)C)C.c1(nc(ccc1)N)N
• 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: 8.135 ± 0.004 Å
• b: 11.106 ± 0.005 Å
• c: 14.144 ± 0.006 Å
• α: 68.629 ± 0.018°
• β: 74.897 ± 0.019°
• γ: 77.76 ± 0.02°
• Cell volume: 1139.1 ± 0.9 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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 all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1657
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 0.801
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No