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Information card for entry 7158696
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Coordinates | 7158696.cif |
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Original paper (by DOI) | HTML |
Chemical name | (S)-4-((R)-3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl)-4-phenyl-1,3-dioxolan-2-one |
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Formula | C18 H14 Cl N O4 |
Calculated formula | C18 H14 Cl N O4 |
Title of publication | Pd-catalysed [3+2]-Cycloaddition towards the generation of bioactive bis-heterocycles/Identification of COX-2 inhibitors via in silico analysis |
Authors of publication | Sathish, Elagandhula; Ansari, Arshad J.; Joshi, Gaurav; Pandit, Akansha; Shukla, Monika; Kumari, Neha; Sharon, Ashoke; Verma, Ved Prakash; Sawant, Devesh M. |
Journal of publication | Organic & Biomolecular Chemistry |
Year of publication | 2022 |
a | 8.777 ± 0.004 Å |
b | 9.47 ± 0.004 Å |
c | 10.205 ± 0.004 Å |
α | 110.956 ± 0.01° |
β | 90.069 ± 0.01° |
γ | 90.054 ± 0.01° |
Cell volume | 792.1 ± 0.6 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 5 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0758 |
Residual factor for significantly intense reflections | 0.0486 |
Weighted residual factors for significantly intense reflections | 0.0842 |
Weighted residual factors for all reflections included in the refinement | 0.0958 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.128 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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