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Information card for entry 2015380
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Coordinates | 2015380.cif |
---|---|
Original IUCr paper | HTML |
Common name | Compound IV |
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Chemical name | (2<i>Z</i>)-2-buten-2-yl-6-isobutyl-1,3,6,2-dioxazaborocane |
Formula | C27 H30 B N O2 |
Calculated formula | C27 H30 B N O2 |
SMILES | [B]12([N](C[C@H](O1)c1ccccc1)(C[C@H](O2)c1ccccc1)Cc1ccccc1)/C(=C\C)C |
Title of publication | Three chiral vinyldioxazaborocanes |
Authors of publication | Olmstead, Marilyn M.; Fettinger, James C.; Gamsey, Soya; Clary, Jacob W.; Singaram, Bakthan |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2006 |
Journal volume | 62 |
Journal issue | 6 |
Pages of publication | o333 - o335 |
a | 9.8152 ± 0.0004 Å |
b | 22.6374 ± 0.0009 Å |
c | 10.0469 ± 0.0004 Å |
α | 90° |
β | 90.449 ± 0.002° |
γ | 90° |
Cell volume | 2232.26 ± 0.16 Å3 |
Cell temperature | 90 ± 2 K |
Ambient diffraction temperature | 90 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0418 |
Residual factor for significantly intense reflections | 0.0347 |
Weighted residual factors for significantly intense reflections | 0.0896 |
Weighted residual factors for all reflections included in the refinement | 0.0946 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
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/2015380.html
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