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Information card for entry 4036493
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Coordinates | 4036493.cif |
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Original paper (by DOI) | HTML |
Common name | 12 |
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Chemical name | (Z)-3-(Diphenylboryloxy)-1,3-diphenylprop-2-en-1-one |
Formula | C54 H42 B2 O4 |
Calculated formula | C27 H21 B O2 |
SMILES | [B]1(c2ccccc2)(c2ccccc2)[O]=C(C=C(c2ccccc2)O1)c1ccccc1 |
Title of publication | Effect of Bronsted Acids and Bases, and Lewis Acid (Sn(2+)) on the Regiochemistry of the Reaction of Amines with Trifluoromethyl-β-diketones: Reaction of 3-Aminopyrrole to Selectively Produce Regioisomeric 1H-Pyrrolo[3,2-b]pyridines. |
Authors of publication | De Rosa, Michael; Arnold, David; Hartline, Douglas; Truong, Linda; Verner, Roman; Wang, Tianwei; Westin, Christian |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2015 |
Journal volume | 80 |
Journal issue | 24 |
Pages of publication | 12288 - 12299 |
a | 8.109 ± 0.003 Å |
b | 12.25 ± 0.005 Å |
c | 21.727 ± 0.009 Å |
α | 76.874 ± 0.007° |
β | 81.153 ± 0.009° |
γ | 80.376 ± 0.008° |
Cell volume | 2057.2 ± 1.4 Å3 |
Cell temperature | 298 K |
Ambient diffraction temperature | 298 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.2133 |
Residual factor for significantly intense reflections | 0.1655 |
Weighted residual factors for significantly intense reflections | 0.4455 |
Weighted residual factors for all reflections included in the refinement | 0.4658 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.433 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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