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Information card for entry 7132680
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Coordinates | 7132680.cif |
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Original paper (by DOI) | HTML |
Formula | C23 H18 Br N3 O |
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Calculated formula | C23 H18 Br N3 O |
Title of publication | Transition-metal-free intramolecular double hydrofunctionalization of alkyne to access 6/7/5-fused heterocyclic skeletons. |
Authors of publication | Aghaie, Kimia; Amiri, Kamran; Rezaei-Gohar, Mohammad; Rominger, Frank; Dar'in, Dmitry; Sapegin, Alexander; Balalaie, Saeed |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2024 |
Journal volume | 60 |
Journal issue | 19 |
Pages of publication | 2661 - 2664 |
a | 9.9612 ± 0.0007 Å |
b | 15.0034 ± 0.0009 Å |
c | 13.3232 ± 0.0009 Å |
α | 90° |
β | 99.6334 ± 0.0018° |
γ | 90° |
Cell volume | 1963.1 ± 0.2 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0839 |
Residual factor for significantly intense reflections | 0.0421 |
Weighted residual factors for significantly intense reflections | 0.0887 |
Weighted residual factors for all reflections included in the refinement | 0.1034 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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