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Information card for entry 1548944
Preview
Coordinates | 1548944.cif |
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Original paper (by DOI) | HTML |
Formula | C28 H26 N2 O3 S |
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Calculated formula | C28 H26 N2 O3 S |
SMILES | c1(ccc(C)cc1)S(=O)(=O)N(C)c1cc(C)c(CC(=O)c2ccccc2)c(c2ccccc2)n1 |
Title of publication | Gold-catalyzed [4+3]- and [4+2]-annulations of 3-en-1-ynamides with isoxazoles <i>via</i> novel 6π-electrocyclizations of 3-azahepta trienyl cations. |
Authors of publication | Giri, Sovan Sundar; Liu, Rai-Shung |
Journal of publication | Chemical science |
Year of publication | 2018 |
Journal volume | 9 |
Journal issue | 11 |
Pages of publication | 2991 - 2995 |
a | 13.9904 ± 0.0006 Å |
b | 8.4064 ± 0.0003 Å |
c | 21.36 ± 0.0009 Å |
α | 90° |
β | 104.491 ± 0.001° |
γ | 90° |
Cell volume | 2432.21 ± 0.17 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/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.061 |
Residual factor for significantly intense reflections | 0.0398 |
Weighted residual factors for significantly intense reflections | 0.096 |
Weighted residual factors for all reflections included in the refinement | 0.1141 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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