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Information card for entry 4029276
Preview
Coordinates | 4029276.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H25 B Br N3 O8 |
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Calculated formula | C20 H25 B Br N3 O8 |
SMILES | c12c(cccc1)[B]([n]1c(c(Br)cn(c1=O)CC(=O)OC(C)(C)C)N2)(O)OC(=O)C.O=C(O)C |
Title of publication | Pyrimidine-Fused Heterocyclic Frameworks Based on an N4-Arylcytosine Scaffold: Synthesis, Characterization, and PNA Oligomerization of the Fluorescent Cytosine Analogue 5,6-BenzopC. |
Authors of publication | Suchý, Mojmír; Hudson, Robert H E |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 8 |
Pages of publication | 3336 - 3347 |
a | 9.78 ± 0.003 Å |
b | 10.383 ± 0.003 Å |
c | 13.081 ± 0.004 Å |
α | 97.135 ± 0.006° |
β | 110.846 ± 0.01° |
γ | 102.196 ± 0.009° |
Cell volume | 1184.1 ± 0.6 Å3 |
Cell temperature | 110 K |
Ambient diffraction temperature | 110 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 | 0.0728 |
Residual factor for significantly intense reflections | 0.0395 |
Weighted residual factors for significantly intense reflections | 0.0839 |
Weighted residual factors for all reflections included in the refinement | 0.0926 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4029276.html
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