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Information card for entry 4027176
Preview
Coordinates | 4027176.cif |
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Original paper (by DOI) | HTML |
Formula | C11 H18 N O2 S |
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Calculated formula | C11 H17 N O2 S |
SMILES | S(=O)(Nc1cc(OC)ccc1)C(C)(C)C |
Title of publication | Palladium-Catalyzed C-N Cross Coupling of Sulfinamides and Aryl Halides |
Authors of publication | Xiaofei Sun; Xingzhao Tu; Chuan Dai; Xiaoping Zhang; Binbin Zhang; Qingle Zeng |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 4454 - 4459 |
a | 7.4418 ± 0.0009 Å |
b | 9.7027 ± 0.0012 Å |
c | 16.862 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1217.5 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0576 |
Residual factor for significantly intense reflections | 0.0428 |
Weighted residual factors for significantly intense reflections | 0.0836 |
Weighted residual factors for all reflections included in the refinement | 0.0916 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178450 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71. |
4027176.cif |
81244 | 2013-04-14 | cif/ Adding structures of 4027176 via cif-deposit CGI script. |
4027176.cif |
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Users of the data should acknowledge the original authors of the
structural data.