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Information card for entry 4027394
Preview
Coordinates | 4027394.cif |
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Original paper (by DOI) | HTML |
Formula | C21 H18 Cl3 N O4 S |
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Calculated formula | C21 H18 Cl3 N O4 S |
SMILES | Cn1c2c(c3ccccc13)c(coc2=O)C(C)S(=O)(=O)c1ccc(cc1)Cl.C(Cl)Cl |
Title of publication | Palladium-Catalyzed Annulation of Allenes with Indole-2-carboxylic Acid Derivatives: Synthesis of Indolo[2,3-c]pyrane-1-ones via Ar-I Reactivity or C-H Functionalization |
Authors of publication | R. Rama Suresh; K. C. Kumara Swamy |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 6959 - 6969 |
a | 9.1437 ± 0.0008 Å |
b | 9.3147 ± 0.0007 Å |
c | 12.7844 ± 0.0016 Å |
α | 92.975 ± 0.008° |
β | 95.65 ± 0.009° |
γ | 91.661 ± 0.006° |
Cell volume | 1081.47 ± 0.19 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0787 |
Residual factor for significantly intense reflections | 0.0536 |
Weighted residual factors for significantly intense reflections | 0.1375 |
Weighted residual factors for all reflections included in the refinement | 0.1581 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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