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Information card for entry 4032545
Preview
Coordinates | 4032545.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H15 N3 O7 S |
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Calculated formula | C18 H15 N3 O7 S |
SMILES | S(=O)(=O)(Oc1cc(c(N(=O)=O)cc1)N(=O)=O)c1cccc2c1cccc2N(C)C |
Title of publication | Modified Atomic Orbital Overlap: Molecular Level Proof of the Nucleophilic Cleavage Propensity of Dinitrophenol-Based Probes. |
Authors of publication | Venkateswarulu, Mangili; Kumar, Sunil; Ghosh, Subrata |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 9 |
Pages of publication | 4713 - 4720 |
a | 8.1841 ± 0.0003 Å |
b | 31.9088 ± 0.0012 Å |
c | 7.3248 ± 0.0004 Å |
α | 90° |
β | 90.232 ± 0.004° |
γ | 90° |
Cell volume | 1912.82 ± 0.14 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0712 |
Residual factor for significantly intense reflections | 0.0589 |
Weighted residual factors for significantly intense reflections | 0.1616 |
Weighted residual factors for all reflections included in the refinement | 0.1759 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4032545.html
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