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Information card for entry 4035498
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Coordinates | 4035498.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | CCDC 1540291_Compound 1_SB55_2_a |
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Formula | C17 H16 N2 O4 |
Calculated formula | C17 H16 N2 O4 |
SMILES | O(C(=O)c1ccc(N/C=N/c2ccc(cc2)C(=O)OC)cc1)C |
Title of publication | Catalyst-Free Synthesis of Aryl Diamines via a Three-Step Reaction Process. |
Authors of publication | Bulut, Safak; Queen, Wendy L. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2018 |
Journal volume | 83 |
Journal issue | 7 |
Pages of publication | 3806 - 3818 |
a | 4.6227 ± 0.0008 Å |
b | 11.994 ± 0.002 Å |
c | 13.207 ± 0.002 Å |
α | 98.937 ± 0.015° |
β | 97.255 ± 0.015° |
γ | 94.801 ± 0.014° |
Cell volume | 713.6 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0734 |
Residual factor for significantly intense reflections | 0.0663 |
Weighted residual factors for significantly intense reflections | 0.1682 |
Weighted residual factors for all reflections included in the refinement | 0.1756 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
Diffraction radiation wavelength | 0.7153 Å |
Diffraction radiation type | synchrotron |
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/4035498.html
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Users of the data should acknowledge the original authors of the
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