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Information card for entry 4516734
Preview
Coordinates | 4516734.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H20 N2 O2 S |
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Calculated formula | C20 H20 N2 O2 S |
SMILES | S(=O)(=O)(N1CCc2c3c(n(c2C(=C1)c1ccccc1)C)cccc3)C |
Title of publication | Reversal of Regioselectivity in Catalytic Arene-Ynamide Cyclization: Direct Synthesis of Valuable Azepino[4,5-b]indoles and β-Carbolines and DFT Calculations |
Authors of publication | Li, Long; Chen, Xiu-Mei; Wang, Ze-Shu; Zhou, Bo; Liu, Xin; Lu, Xin; Ye, Long-Wu |
Journal of publication | ACS Catalysis |
Year of publication | 2017 |
Journal volume | 7 |
Journal issue | 6 |
Pages of publication | 4004 |
a | 5.3524 ± 0.0011 Å |
b | 9.849 ± 0.002 Å |
c | 16.789 ± 0.003 Å |
α | 91.22 ± 0.03° |
β | 96.68 ± 0.03° |
γ | 91.44 ± 0.03° |
Cell volume | 878.5 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.118 |
Residual factor for significantly intense reflections | 0.0844 |
Weighted residual factors for significantly intense reflections | 0.2318 |
Weighted residual factors for all reflections included in the refinement | 0.3499 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.453 |
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/4516734.html
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