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Information card for entry 4037418
Preview
Coordinates | 4037418.cif |
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Original paper (by DOI) | HTML |
Formula | C22 H18 Cl N3 O |
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Calculated formula | C22 H18 Cl N3 O |
SMILES | Clc1ccc(NC(=O)c2cc(ccc2c2nc3n(c2)cc(cc3)C)C)cc1 |
Title of publication | Ruthenium(II)-Catalyzed Regioselective Ortho Amidation of Imidazo Heterocycles with Isocyanates. |
Authors of publication | Shakoor, S. M. Abdul; Kumari, Santosh; Khullar, Sadhika; Mandal, Sanjay K.; Kumar, Anil; Sakhuja, Rajeev |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 24 |
Pages of publication | 12340 - 12349 |
a | 10.8372 ± 0.0005 Å |
b | 10.5719 ± 0.0005 Å |
c | 16.5469 ± 0.0008 Å |
α | 90° |
β | 90.413 ± 0.001° |
γ | 90° |
Cell volume | 1895.73 ± 0.16 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.0637 |
Residual factor for significantly intense reflections | 0.046 |
Weighted residual factors for significantly intense reflections | 0.1098 |
Weighted residual factors for all reflections included in the refinement | 0.1202 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
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/4037418.html
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