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Information card for entry 1503071
Preview
Coordinates | 1503071.cif |
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Original paper (by DOI) | HTML |
Formula | C11.5 H14.5 B Cl1.5 N3 O2 |
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Calculated formula | C11.5 H14.5 B Cl1.5 N3 O2 |
SMILES | O=C1NB(NC(=O)N1)c1c(cc(cc1C)C)C.C(Cl)(Cl)Cl |
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 | 8.673 ± 0.004 Å |
b | 10.421 ± 0.005 Å |
c | 17.737 ± 0.008 Å |
α | 100.899 ± 0.005° |
β | 94.817 ± 0.005° |
γ | 114.075 ± 0.006° |
Cell volume | 1413.8 ± 1.1 Å3 |
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 | 0.0988 |
Residual factor for significantly intense reflections | 0.0854 |
Weighted residual factors for significantly intense reflections | 0.2533 |
Weighted residual factors for all reflections included in the refinement | 0.2686 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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