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Information card for entry 7246497
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Coordinates | 7246497.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H12 Cl N3 O S |
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Calculated formula | C14 H12 Cl N3 O S |
Title of publication | Synthesis of 3-amino-substituted benzothiadiazine oxides by a palladium-catalysed cascade reaction |
Authors of publication | Hommelsheim, Renè; Bausch, Sandra; van Nahl, Robin; Ward, Jas S.; Rissanen, Kari; Bolm, Carsten |
Journal of publication | Green Chemistry |
Year of publication | 2023 |
Journal volume | 25 |
Journal issue | 8 |
Pages of publication | 3021 - 3026 |
a | 10.7651 ± 0.0005 Å |
b | 4.8762 ± 0.0002 Å |
c | 13.0778 ± 0.0005 Å |
α | 90° |
β | 106.91 ± 0.005° |
γ | 90° |
Cell volume | 656.81 ± 0.05 Å3 |
Cell temperature | 120.01 ± 0.1 K |
Ambient diffraction temperature | 120.01 ± 0.1 K |
Number of distinct elements | 6 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0473 |
Residual factor for significantly intense reflections | 0.0431 |
Weighted residual factors for significantly intense reflections | 0.1078 |
Weighted residual factors for all reflections included in the refinement | 0.1119 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
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/7246497.html
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structural data.