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Information card for entry 1544930
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1544930.cif |
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Original paper (by DOI) | HTML |
Formula | C30 H22 N2 O2 S |
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Calculated formula | C30 H22 N2 O2 S |
SMILES | S(=O)(=O)(n1c2ccccc2c2c1nc(cc2c1ccccc1)c1ccccc1)c1ccc(cc1)C |
Title of publication | Synthesis of δ- and α-Carbolines via Nickel-Catalyzed [2 + 2 + 2] Cycloaddition of Functionalized Alkyne-Nitriles with Alkynes. |
Authors of publication | Wang, Gaonan; You, Xu; Gan, Yi; Liu, Yuanhong |
Journal of publication | Organic letters |
Year of publication | 2017 |
Journal volume | 19 |
Journal issue | 1 |
Pages of publication | 110 - 113 |
a | 9.003 ± 0.002 Å |
b | 10.963 ± 0.003 Å |
c | 12.428 ± 0.003 Å |
α | 72.805 ± 0.005° |
β | 85.559 ± 0.005° |
γ | 79.074 ± 0.005° |
Cell volume | 1150.3 ± 0.5 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 | 0.0667 |
Residual factor for significantly intense reflections | 0.0487 |
Weighted residual factors for significantly intense reflections | 0.1243 |
Weighted residual factors for all reflections included in the refinement | 0.1356 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1544930.html
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Users of the data should acknowledge the original authors of the
structural data.