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Information card for entry 4035731
Preview
Coordinates | 4035731.cif |
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Original paper (by DOI) | HTML |
Formula | C14 H9 N3 O3 |
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Calculated formula | C14 H9 N3 O3 |
SMILES | O(c1nc2c(nc1)cccc2)c1cccc(N(=O)=O)c1 |
Title of publication | Pd/PTABS: Low Temperature Etherification of Chloroheteroarenes. |
Authors of publication | Bhilare, Shatrughn; Murthy Bandaru, Siva Sankar; Shah, Jagrut; Chrysochos, Nicolas; Schulzke, Carola; Sanghvi, Yogesh S.; Kapdi, Anant R. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2018 |
Journal volume | 83 |
Journal issue | 21 |
Pages of publication | 13088 - 13102 |
a | 6.077 ± 0.0012 Å |
b | 5.3497 ± 0.0011 Å |
c | 18.327 ± 0.004 Å |
α | 90° |
β | 91.47 ± 0.03° |
γ | 90° |
Cell volume | 595.6 ± 0.2 Å3 |
Cell temperature | 170 ± 2 K |
Ambient diffraction temperature | 170 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.1167 |
Residual factor for significantly intense reflections | 0.0628 |
Weighted residual factors for significantly intense reflections | 0.1516 |
Weighted residual factors for all reflections included in the refinement | 0.1871 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
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/4035731.html
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